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amberutils

Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods

aromtool

Aromatic stacking

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemprop

Message Passing Neural Networks for Molecule Property Prediction

conditional-molecular-design-ssvae

covid19_critically_ill

crem

CReM: chemically reasonable mutations framework

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

egfr-structure-function-nature-manuscript

evolution

Code accompanying The Evolutionary history of 2,658 cancers

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

guacamol

Benchmarks for generative chemistry

hamfa

Hypoxia associated molecular feature analysis

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems

longread_tutorials

Workflows and tutorials for LongRead analysis with specific focus on Oxford Nanopore data

machine-learning-mindmap

A mindmap summarising Machine Learning concepts, from Data Analysis to Deep Learning.

machine-learning-roadmap

A roadmap connecting many of the most important concepts in machine learning, how to learn them and what tools to use to perform them.

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

oddt

Open Drug Discovery Toolkit

pepvis

Peptide Virtual Screening Pipeline

planets

poap

Parallelized Open Babel & Autodock suite Pipeline

red-function-alchem

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

reinvent-1

reinvent-gdb13

A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13