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<h1 id="awesome-cheminformatics-awesome">Awesome Cheminformatics <a
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href="https://awesome.re"><img src="https://awesome.re/badge.svg"
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alt="Awesome" /></a></h1>
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<blockquote>
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<p>Cheminformatics (also known as chemoinformatics, chemioinformatics
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and chemical informatics) is the use of computer and informational
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techniques applied to a range of problems in the field of chemistry.— <a
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href="https://en.wikipedia.org/wiki/Cheminformatics">Wikipedia</a></p>
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</blockquote>
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<p>A curated list of awesome Cheminformatics software, resources, and
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libraries. Mostly command line based, and free or open-source. Please
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feel free to <a href="CONTRIBUTING.md">contribute</a> !</p>
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<h2 id="contents">Contents</h2>
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<ul>
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<li><a href="#applications">Applications</a>
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<ul>
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<li><a href="#app-visualization">Visualization</a></li>
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<li><a href="#app-cmd">Command Line Tools</a></li>
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<li><a href="#app-docking">Docking</a></li>
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<li><a href="#app-virtual">Virtual Machine</a></li>
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</ul></li>
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<li><a href="#libraries">Libraries</a>
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<ul>
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<li><a href="#lib-general">General Purpose</a></li>
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<li><a href="#lib-visualization">Visualization</a></li>
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<li><a href="#lib-format">Command Line Tools</a></li>
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<li><a href="#lib-dock">Docking</a></li>
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<li><a href="#lib-des">Molecular Descriptors</a></li>
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<li><a href="#lib-ml">Machine Learning</a></li>
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<li><a href="#lib-web">Web APIs</a></li>
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<li><a href="#lib-db">Databases</a></li>
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<li><a href="#lib-others">Others</a></li>
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</ul></li>
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||||
<li><a href="#journals">Journals</a></li>
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||||
<li><a href="#resources">Resources</a>
|
||||
<ul>
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<li><a href="#courses">Courses</a></li>
|
||||
<li><a href="#blogs">Blogs</a></li>
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||||
<li><a href="#books">Books</a></li>
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||||
</ul></li>
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<li><a href="#see-also">See Also</a></li>
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||||
</ul>
|
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<h2 id="applications">Applications</h2>
|
||||
<p><a id="app-visualization"></a> ### Visualization</p>
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<ul>
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<li><a href="https://sourceforge.net/projects/pymol/">PyMOL</a> -
|
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Python-enhanced molecular graphics tool.</li>
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<li><a href="http://jmol.sourceforge.net/">Jmol</a> - Browser-based
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HTML5 viewer and stand-alone Java viewer for chemical structures in
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3D.</li>
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<li><a href="http://www.ks.uiuc.edu/Research/vmd/">VMD</a> - Molecular
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visualization program for displaying, animating, and analyzing large
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biomolecular systems using 3-D graphics and built-in scripting.</li>
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<li><a href="https://www.cgl.ucsf.edu/chimera/">Chimera</a> - Highly
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extensible program for interactive molecular visualization and analysis.
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<a
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href="https://www.cgl.ucsf.edu/chimera/docs/sourcecode.html">Source</a>
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is available.</li>
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<li><a href="https://www.cgl.ucsf.edu/chimerax/">ChimeraX</a> - The
|
||||
next-generation molecular visualization program, following UCSF Chimera.
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Source is available <a
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href="https://www.cgl.ucsf.edu/chimerax/docs/devel/conventions.html">here</a>.</li>
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<li><a
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||||
href="http://www.openmolecules.org/datawarrior/index.html">DataWarrior</a>
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- A program for data Visualization and analysis which combines dynamic
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graphical views and interactive row filtering with chemical
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intelligence.</li>
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</ul>
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<p><a id="app-cmd"></a> ### Command Line Tools</p>
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<ul>
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<li><a href="http://openbabel.org/wiki/Main_Page">Open Babel</a> -
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Chemical toolbox designed to speak the many languages of chemical
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data.</li>
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<li><a href="http://www.mayachemtools.org/index.html">MayaChemTools</a>
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||||
- Collection of Perl and Python scripts, modules, and classes that
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support day-to-day computational discovery needs.</li>
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||||
<li><a href="http://m3g.iqm.unicamp.br/packmol/home.shtml">Packmol</a> -
|
||||
Initial configurations for molecular dynamics simulations by packing
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optimization.</li>
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||||
<li><a
|
||||
href="http://meilerlab.org/index.php/bclcommons/show/b_apps_id/1">BCL::Commons</a></li>
|
||||
</ul>
|
||||
<p><a id="app-docking"></a> ### Docking</p>
|
||||
<ul>
|
||||
<li><a href="http://vina.scripps.edu/">AutoDock Vina</a> - Molecular
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docking and virtual screening.</li>
|
||||
<li><a href="https://sourceforge.net/projects/smina/">smina</a> -
|
||||
Customized <a href="http://vina.scripps.edu/">AutoDock Vina</a> to
|
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better support scoring function development and high-performance energy
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minimization.</li>
|
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</ul>
|
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<p><a id="app-virtual"></a> ### Virtual Machine</p>
|
||||
<ul>
|
||||
<li><a
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||||
href="http://chembl.blogspot.com/2015/07/mychembl-20-has-landed.html">myChEMBL</a>
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- A version of ChEMBL built using Open Source software (Ubuntu,
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PostgreSQL, RDKit)</li>
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<li><a href="https://github.com/3D-e-Chem/3D-e-Chem-VM">3D e-Chem
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Virtual Machine</a> - Virtual machine with all software and sample data
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to run 3D-e-Chem Knime workflows</li>
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</ul>
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<h2 id="libraries">Libraries</h2>
|
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<p><a id="lib-general"></a> ### General Purpose</p>
|
||||
<ul>
|
||||
<li><a href="http://www.rdkit.org/">RDKit</a> - Collection of
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cheminformatics and machine-learning software written in C++ and
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Python.</li>
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<li><a href="https://github.com/epam/Indigo">Indigo</a> - Universal
|
||||
molecular toolkit that can be used for molecular fingerprinting,
|
||||
substructure search, and molecular visualization written in C++ package,
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||||
with Java, C#, and Python wrappers.</li>
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||||
<li><a href="https://sourceforge.net/projects/cdk/">CDK (Chemistry
|
||||
Development Kit)</a> - Algorithms for structural chemo- and
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bioinformatics, implemented in Java.</li>
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<li><a
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||||
href="https://www.bioconductor.org/packages/release/bioc/vignettes/ChemmineR/inst/doc/ChemmineR.html">ChemmineR</a>
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- Cheminformatics package for analyzing drug-like small molecule data in
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R.</li>
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||||
<li><a href="https://github.com/bjodah/chempy">ChemPy</a> - A Python
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||||
package useful for chemistry (mainly physical/inorganic/analytical
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chemistry)</li>
|
||||
<li><a
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||||
href="https://github.com/mojaie/MolecularGraph.jl">MolecularGraph.jl</a>
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||||
- A graph-based molecule modeling and chemoinformatics analysis toolkit
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||||
fully implemented in Julia</li>
|
||||
<li><a href="https://github.com/datamol-org/datamol">datamol</a>: -
|
||||
Molecular Manipulation Made Easy. A light wrapper build on top of
|
||||
RDKit.</li>
|
||||
<li><a href="https://github.com/cimm-kzn/CGRtools">CGRtools</a> -
|
||||
Toolkit for processing molecules, reactions and condensed graphs of
|
||||
reactions. Can be used for chemical standardization, MCS search,
|
||||
tautomers generation with backward compatibility to RDKit and
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||||
NetworkX.</li>
|
||||
</ul>
|
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<p><a id="lib-format"></a> ### Format Checking</p>
|
||||
<ul>
|
||||
<li><a
|
||||
href="https://github.com/chembl/ChEMBL_Structure_Pipeline">ChEMBL_Structure_Pipeline
|
||||
(formerly standardiser)</a> - Tool designed to provide a simple way of
|
||||
standardising molecules as a prelude to e.g. molecular modelling
|
||||
exercises.</li>
|
||||
<li><a href="https://github.com/mcs07/MolVS">MolVS</a> - Molecule
|
||||
validation and standardization based on <a
|
||||
href="http://www.rdkit.org/">RDKit</a>.</li>
|
||||
<li><a href="https://github.com/PatWalters/rd_filters">rd_filters</a> -
|
||||
A script to run structural alerts using the RDKit and ChEMBL</li>
|
||||
<li><a href="https://github.com/haddocking/pdb-tools">pdb-tools</a> - A
|
||||
swiss army knife for manipulating and editing PDB files.</li>
|
||||
</ul>
|
||||
<p><a id="lib-visualization"></a> ### Visualization</p>
|
||||
<ul>
|
||||
<li><a href="http://partridgejiang.github.io/Kekule.js/">Kekule.js</a> -
|
||||
Front-end JavaScript library for providing the ability to represent,
|
||||
draw, edit, compare and search molecule structures on web browsers.</li>
|
||||
<li><a href="https://github.com/3dmol/3Dmol.js">3Dmol.js</a> - An
|
||||
object-oriented, webGL based JavaScript library for online molecular
|
||||
visualization.</li>
|
||||
<li><a href="https://github.com/JChemPaint/jchempaint">JChemPaint</a> -
|
||||
Chemical 2D structure editor application/applet based on the <a
|
||||
href="https://sourceforge.net/projects/cdk/">Chemistry Development
|
||||
Kit</a>.</li>
|
||||
<li><a href="https://github.com/EBjerrum/rdeditor">rdeditor</a> - Simple
|
||||
RDKit molecule editor GUI using PySide.</li>
|
||||
<li><a href="http://nglviewer.org/nglview/latest/">nglviewer</a> -
|
||||
Interactive molecular graphics for Jupyter notebooks.</li>
|
||||
<li><a href="https://www.npmjs.com/package/@rdkit/rdkit">RDKit.js</a> -
|
||||
Official JavaScript distribution of cheminformatics functionality from
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||||
the RDKit - a C++ library for cheminformatics.</li>
|
||||
</ul>
|
||||
<p><a id="lib-des"></a> ### Molecular Descriptors</p>
|
||||
<ul>
|
||||
<li><a href="https://github.com/mordred-descriptor/mordred">mordred</a>
|
||||
- Molecular descriptor calculator based on <a
|
||||
href="http://www.rdkit.org/">RDKit</a>.</li>
|
||||
<li><a
|
||||
href="https://github.com/bp-kelley/descriptastorus">DescriptaStorus</a>
|
||||
- Descriptor computation(chemistry) and (optional) storage for machine
|
||||
learning.</li>
|
||||
<li><a href="https://github.com/samoturk/mol2vec">mol2vec</a> - Vector
|
||||
representations of molecular substructures.</li>
|
||||
<li><a
|
||||
href="http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html#alignit-generating-pharmacophore-points">Align-it</a>
|
||||
- Align molecules according their pharmacophores.</li>
|
||||
<li><a href="https://nanx.me/Rcpi/index.html">Rcpi</a> - R/Bioconductor
|
||||
package to generate various descriptors of proteins, compounds and their
|
||||
interactions.</li>
|
||||
</ul>
|
||||
<p><a id="lib-ml"></a> ### Machine Learning</p>
|
||||
<ul>
|
||||
<li><a href="https://github.com/deepchem/deepchem">DeepChem</a> - Deep
|
||||
learning library for Chemistry based on Tensorflow</li>
|
||||
<li><a href="https://github.com/chemprop/chemprop">Chemprop</a> -
|
||||
Directed message passing neural networks for property prediction of
|
||||
molecules and reactions with uncertainty and interpretation.</li>
|
||||
<li><a href="https://github.com/hachmannlab/chemml">ChemML</a> - ChemML
|
||||
is a machine learning and informatics program suite for the analysis,
|
||||
mining, and modeling of chemical and materials data. (based on
|
||||
Tensorflow)</li>
|
||||
<li><a
|
||||
href="https://github.com/Oloren-AI/olorenchemengine">olorenchemengine</a>
|
||||
- Molecular property prediction with unified API for diverse models and
|
||||
respresentations, with integrated uncertainty quantification,
|
||||
interpretability, and hyperparameter/architecture tuning.</li>
|
||||
<li><a href="https://github.com/Mariewelt/OpenChem">OpenChem</a> -
|
||||
OpenChem is a deep learning toolkit for Computational Chemistry with
|
||||
PyTorch backend.</li>
|
||||
<li><a href="https://github.com/awslabs/dgl-lifesci">DGL-LifeSci</a> -
|
||||
DGL-LifeSci is a <a href="https://www.dgl.ai/">DGL</a>-based package for
|
||||
various applications in life science with graph neural network.</li>
|
||||
<li><a
|
||||
href="https://github.com/pfnet-research/chainer-chemistry">chainer-chemistry</a>
|
||||
- A Library for Deep Learning in Biology and Chemistry.</li>
|
||||
<li><a
|
||||
href="https://pytorch-geometric.readthedocs.io/en/latest/">pytorch-geometric</a>
|
||||
- A PyTorch library provides implementation of many graph convolution
|
||||
algorithms.</li>
|
||||
<li><a href="https://github.com/jrash/ChemModLab">chemmodlab</a> - A
|
||||
Cheminformatics Modeling Laboratory for Fitting and Assessing Machine
|
||||
Learning Models in R.</li>
|
||||
<li><a href="https://github.com/sustainable-processes/summit">Summit</a>
|
||||
- A python package for optimizing chemical reactions using machine
|
||||
learning (contains 10 algorithms + several benchmarks).</li>
|
||||
</ul>
|
||||
<p><a id="lib-web"></a> ### Web APIs</p>
|
||||
<ul>
|
||||
<li><a href="https://github.com/ropensci/webchem">webchem</a> - Chemical
|
||||
Information from the Web.</li>
|
||||
<li><a href="http://pubchempy.readthedocs.io">PubChemPy</a> - Python
|
||||
wrapper for the PubChem PUG REST API.</li>
|
||||
<li><a href="http://chemspipy.readthedocs.org">ChemSpiPy</a> - Python
|
||||
wrapper for the ChemSpider API.</li>
|
||||
<li><a href="http://cirpy.readthedocs.org/">CIRpy</a> - Python wrapper
|
||||
for the <a href="https://cactus.nci.nih.gov/chemical/structure">NCI
|
||||
Chemical Identifier Resolver (CIR)</a>.</li>
|
||||
<li><a href="https://github.com/chembl/chembl_beaker">Beaker</a> - <a
|
||||
href="http://www.rdkit.org/">RDKit</a> and <a
|
||||
href="https://cactus.nci.nih.gov/osra/">OSRA</a> in the <a
|
||||
href="http://bottlepy.org/docs/dev/">Bottle</a> on <a
|
||||
href="http://www.tornadoweb.org/en/stable/">Tornado</a>.</li>
|
||||
<li><a
|
||||
href="https://github.com/girke-lab/chemminetools">chemminetools</a> -
|
||||
Open source web framework for small molecule analysis based on
|
||||
Django.</li>
|
||||
<li><a href="http://ambit.sourceforge.net/">ambit</a> - offers
|
||||
chemoinformatics functionality via REST web services.</li>
|
||||
</ul>
|
||||
<p><a id="lib-db"></a> ### Databases</p>
|
||||
<ul>
|
||||
<li><a href="https://github.com/rvianello/razi">razi</a> -
|
||||
Cheminformatic extension for the SQLAlchemy database.</li>
|
||||
<li><a
|
||||
href="https://bitbucket.org/fiehnlab/fiehnlab-cts/src/master/">Chemical
|
||||
Translation Service</a> - Source code of the <a
|
||||
href="https://cts.fiehnlab.ucdavis.edu/">Chemical Translation
|
||||
Service</a> web service.</li>
|
||||
</ul>
|
||||
<p><a id="lib-dock"></a> ### Docking * <a
|
||||
href="https://www.rosettacommons.org/docs/latest/Home">Rosetta</a> - A
|
||||
comprehensive software suite for modeling macromolecular structures.
|
||||
Used larely for protein-protein docking. * <a
|
||||
href="https://github.com/dockstring/dockstring">DOCKSTRING</a> -
|
||||
Automates and standardizes ligand preparation for AutoDock Vina.</p>
|
||||
<p><a id="lib-md"></a> ### Molecular Dynamics</p>
|
||||
<ul>
|
||||
<li><a href="http://www.gromacs.org/">Gromacs</a> - Molecular dynamics
|
||||
package mainly designed for simulations of proteins, lipids and nucleic
|
||||
acids.</li>
|
||||
<li><a href="http://openmm.org/">OpenMM</a> - High performance toolkit
|
||||
for molecular simulation including extensive language bindings for
|
||||
Python, C, C++, and even Fortran.</li>
|
||||
<li><a href="https://www.ks.uiuc.edu/Research/namd/">NAMD</a> - a
|
||||
parallel molecular dynamics code designed for high-performance
|
||||
simulation of large biomolecular systems.</li>
|
||||
<li><a href="https://github.com/mdtraj/mdtraj">MDTraj</a> - Analysis of
|
||||
molecular dynamics trajectories.</li>
|
||||
<li><a href="https://github.com/cclib/cclib">cclib</a> - Parsers and
|
||||
algorithms for computational chemistry logfiles.</li>
|
||||
<li><a href="https://github.com/prody/ProDy">ProDy</a> - A Python
|
||||
package for protein dynamics analysis</li>
|
||||
</ul>
|
||||
<p><a id="lib-others"></a> ### Others</p>
|
||||
<ul>
|
||||
<li><a href="https://github.com/girke-lab/eiR">eiR</a> - Accelerated
|
||||
similarity searching of small molecules</li>
|
||||
<li><a href="https://github.com/dan2097/opsin">OPSIN</a> - Open Parser
|
||||
for Systematic IUPAC nomenclature</li>
|
||||
<li><a href="https://github.com/MolSSI/cookiecutter-cms">Cookiecutter
|
||||
for Computational Molecular Sciences</a> - Python-centric Cookiecutter
|
||||
for Molecular Computational Chemistry Packages by <a
|
||||
href="https://molssi.org/">MolSSL</a></li>
|
||||
<li><a
|
||||
href="https://github.com/PrincetonUniversity/auto-qchem">Auto-QChem</a>
|
||||
- an automated workflow for the generation and storage of DFT
|
||||
calculations for organic molecules.</li>
|
||||
<li><a
|
||||
href="https://git.durrantlab.pitt.edu/jdurrant/gypsum_dl">Gypsum-DL</a>
|
||||
- a program for converting 2D SMILES strings to 3D models.</li>
|
||||
<li><a href="https://github.com/connorcoley/rdchiral">RDchiral</a> -
|
||||
Wrapper for RDKit’s RunReactants to improve stereochemistry
|
||||
handling</li>
|
||||
<li><a href="https://github.com/Et9797/confgen-webapp">confgen</a> -
|
||||
Webapp for generating conformers</li>
|
||||
</ul>
|
||||
<h2 id="journals">Journals</h2>
|
||||
<ul>
|
||||
<li><a href="https://jcheminf.biomedcentral.com/">Journal of
|
||||
Cheminformatics</a></li>
|
||||
<li><a href="https://pubs.acs.org/journal/jcisd8">Journal of Chemical
|
||||
Information and Modeling (ACS Publications)</a></li>
|
||||
</ul>
|
||||
<h2 id="resources">Resources</h2>
|
||||
<h3 id="courses">Courses</h3>
|
||||
<ul>
|
||||
<li><a
|
||||
href="http://learncheminformatics.com/">Learncheminformatics.com</a> -
|
||||
“Cheminformatics: Navigating the world of chemical data” courese at
|
||||
Indiana University.</li>
|
||||
<li><a href="https://github.com/Mishima-syk/py4chemoinformatics">Python
|
||||
for chemoinformatics</a></li>
|
||||
<li><a
|
||||
href="https://github.com/volkamerlab/TeachOpenCADD">TeachOpenCADD</a> -
|
||||
A teaching platform for computer-aided drug design (CADD) using open
|
||||
source packages and data.</li>
|
||||
<li><a
|
||||
href="https://chem.libretexts.org/Courses/Intercollegiate_Courses/Cheminformatics_OLCC_(2019)">Cheminformatics
|
||||
OLCC</a> - Cheminformatics course of the Collaborative Intercollegiate
|
||||
Online Chemistry Course (OLCC) course of University of Arkansas at
|
||||
Little Rock by Robert Belford</li>
|
||||
<li><a href="http://bigchem.eu/alllectures">BigChem</a> - All lectures
|
||||
of <a href="http://bigchem.eu/">BigChem</a> (A Horizon 2020 MSC ITN EID
|
||||
project, which provides innovative education in large chemical data
|
||||
analysis.)</li>
|
||||
<li><a href="https://dasher.wustl.edu/chem478/">Molecular modeling
|
||||
course</a> - by Dr. <a href="https://dasher.wustl.edu/">Jay Ponder</a>,
|
||||
a professor from WashU St.Louis.</li>
|
||||
<li><a href="https://dasher.wustl.edu/chem430/">Simulation in Chemistry
|
||||
and Biochemistry</a> - by Dr. <a href="https://dasher.wustl.edu/">Jay
|
||||
Ponder</a>, a professor from WashU St.Louis.</li>
|
||||
</ul>
|
||||
<h3 id="blogs">Blogs</h3>
|
||||
<ul>
|
||||
<li><a
|
||||
href="https://opensourcemolecularmodeling.github.io/README.html">Open
|
||||
Source Molecular Modeling</a> - Updateable catalog of open source
|
||||
molecular modeling software.</li>
|
||||
<li><a href="https://pubchemblog.ncbi.nlm.nih.gov/">PubChem Blog</a> -
|
||||
News, updates and tutorials about <a
|
||||
href="https://pubchem.ncbi.nlm.nih.gov/">PubChem</a>.</li>
|
||||
<li><a href="http://chembl.blogspot.tw/">The ChEMBL-og blog</a> -
|
||||
Stories and news from Computational Chemical Biology Group at <a
|
||||
href="https://www.ebi.ac.uk/">EMBL-EBI</a>.</li>
|
||||
<li><a href="http://chembl.github.io/">ChEMBL blog</a> - ChEMBL on
|
||||
GitHub.</li>
|
||||
<li><a href="http://www.steinbeck-molecular.de/steinblog/">SteinBlog</a>
|
||||
- Blog of <a
|
||||
href="http://www.steinbeck-molecular.de/steinblog/index.php/about/">Christoph
|
||||
Steinbeck</a>, who is the head of cheminformatics and metabolism at the
|
||||
EMBL-EBI.</li>
|
||||
<li><a href="http://practicalcheminformatics.blogspot.com/">Practical
|
||||
Cheminformatics</a> - Blog with in-depth examples of practical
|
||||
application of cheminformatics.</li>
|
||||
<li><a href="http://blog.rguha.net/">So much to do, so little time -
|
||||
Trying to squeeze sense out of chemical data</a> - Bolg of <a
|
||||
href="http://blog.rguha.net/?page_id=8">Rajarshi Guha</a>, who is a
|
||||
research scientist at NIH Center for Advancing Translational Science. *
|
||||
Some old blogs <a href="https://rguha.wordpress.com/">1</a> <a
|
||||
href="http://www.rguha.net/index.html">2</a>.</li>
|
||||
<li><a href="http://baoilleach.blogspot.tw/">Noel O’Blog</a> - Blog of
|
||||
<a href="https://www.redbrick.dcu.ie/~noel/">Noel O’Boyle</a>, who is a
|
||||
Senior Software Engineer at NextMove Software.</li>
|
||||
<li><a href="http://chem-bla-ics.blogspot.tw/">chem-bla-ics</a> - Blog
|
||||
of <a href="http://egonw.github.io/">Egon Willighagen</a>, who is an
|
||||
assistant professor at Maastricht University. <!---
|
||||
* [Asad's Blog](https://chembioinfo.com/) - Bolg of Syed Asad Rahman, who is a research scientist in the [Thornton group](http://www.ebi.ac.uk/research/thornton) at EMBL-EBI.
|
||||
--></li>
|
||||
<li><a href="http://asteeves.github.io/">steeveslab-blog</a> - Some
|
||||
examples using <a href="http://www.rdkit.org/">RDKit</a>.</li>
|
||||
<li><a href="http://www.macinchem.org/">Macs in Chemistry</a> - Provide
|
||||
a resource for chemists using Apple Macintosh computers.</li>
|
||||
<li><a href="http://www.drugdiscovery.net/">DrugDiscovery.NET</a> - Blog
|
||||
of <a href="http://www.andreasbender.de/">Andreas Bender</a>, who is a
|
||||
Reader for Molecular Informatics at University of Cambridge.</li>
|
||||
<li><a href="https://iwatobipen.wordpress.com/">Is life worth
|
||||
living?</a> - Some examples for cheminformatics libraries.</li>
|
||||
<li><a href="https://cheminf20.org/">Cheminformatics 2.0</a> - Blog of
|
||||
<a href="https://twitter.com/aclarkxyz">Alex M. Clark</a>, a research
|
||||
scientist at Collaborative Drug Discovery.</li>
|
||||
<li><a href="https://depth-first.com/">Depth-First</a> - Blog of <a
|
||||
href="https://depth-first.com/about/">Richard L. Apodaca</a>, a chemist
|
||||
living in La Jolla, California.</li>
|
||||
<li><a href="https://www.cheminformania.com">Cheminformania</a> - Blog
|
||||
of <a
|
||||
href="https://www.cheminformania.com/about/esben-jannik-bjerrum/">Ph.D,
|
||||
Esben Jannik Bjerrum</a>, who is a Principle Scientist and a Machine
|
||||
Learning and AI specialists at AstraZeneca.</li>
|
||||
</ul>
|
||||
<h3 id="books">Books</h3>
|
||||
<ul>
|
||||
<li><a
|
||||
href="https://books.google.com/books/about/Computational_Approaches_in_Cheminformat.html?id=bLqV4rYQoYsC">Computational
|
||||
Approaches in Cheminformatics and Bioinformatics</a> - Include insights
|
||||
from public (NIH), academic, and industrial sources at the same
|
||||
time.</li>
|
||||
<li><a
|
||||
href="https://onlinelibrary.wiley.com/doi/book/10.1002/9781118742785">Chemoinformatics
|
||||
for Drug Discovery</a> - Materials about how to use Chemoinformatics
|
||||
strategies to improve drug discovery results.</li>
|
||||
<li><a
|
||||
href="https://onlinelibrary.wiley.com/doi/book/10.1002/9783527628766">Molecular
|
||||
Descriptors for Chemoinformatics</a> - More than 3300 descriptors and
|
||||
related terms for chemoinformatic analysis of chemical compound
|
||||
properties.</li>
|
||||
</ul>
|
||||
<p><a id="see-also"></a> ## See Also</p>
|
||||
<ul>
|
||||
<li><a
|
||||
href="https://github.com/hussius/deeplearning-biology#chemoinformatics-and-drug-discovery-">deeplearning-biology</a>
|
||||
- Chemoinformatics and drug discovery section in deeplearning-biology
|
||||
repo.</li>
|
||||
<li><a
|
||||
href="https://github.com/lmmentel/awesome-python-chemistry">awesome-python-chemistry</a>
|
||||
- Another list focuses on Python stuff related to Chemistry.</li>
|
||||
<li><a
|
||||
href="https://github.com/benb111/awesome-small-molecule-ml">awesome-small-molecule-ml</a>
|
||||
- A list of papers, data sets, and other resources for machine learning
|
||||
for small-molecule drug discovery.</li>
|
||||
<li><a
|
||||
href="https://github.com/yangnianzu0515/awesome-molecular-docking">awesome-molecular-docking</a>
|
||||
- A curated list of molecular docking software, datasets, and other
|
||||
closely related resources.</li>
|
||||
<li><a href="https://molssi.org/software-search/">MolSSI Molecular
|
||||
Software Database</a> ＊<a
|
||||
href="https://fiehnlab.ucdavis.edu/staff/kind/metabolomics">Pages
|
||||
created by Tobias Kind, PhD</a></li>
|
||||
</ul>
|
||||
<h2 id="license">License</h2>
|
||||
<p><a href="https://creativecommons.org/publicdomain/zero/1.0/"><img
|
||||
src="http://mirrors.creativecommons.org/presskit/buttons/88x31/svg/cc-zero.svg"
|
||||
alt="CC0" /></a></p>
|
||||
<p><a
|
||||
href="https://github.com/hsiaoyi0504/awesome-cheminformatics">cheminformatics.md
|
||||
Github</a></p>
|
||||
Reference in New Issue
Block a user