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3d-pgt

KDD-23 Automated 3D Pre-Training for Molecular Property Prediction

admet

ADMET: An Essential Component in Drug Discovery and Development

admet-print

Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization

aizynthfinder

A tool for retrosynthetic planning

alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

bacpi

bioinformatics

Bio activity data for SARS coronavirus 3C -like proteinase

biosimspace

Code and resources for the EPSRC BioSimSpace project.

biosimspacetutorials

bssccpbiosim2022

Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week

camp

predicting peptide-protein interactions

cardiogenai

CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability

cardiotox

cardiotoxicity_prediction

chemoinformatics

conplex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

cs224n-stanford-winter2021

Stanford Winter 2021

csa_ff

The CHARMM force field of unnatural amino acids in the cyclic peptide cyclosporin A.

csd-python-api-scripts

Example scripts using the CSD Python API

ctoxpred2

Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2

deepchem

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

deepicl

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

delinker

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dmcg

drug_discovery_coronavirus_chembl

A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.

drugex

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

fs-gnntr

FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model