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2d-pharmacophore-search

simple rdkit script

3dgcn

Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation

3dmol.js

WebGL accelerated JavaScript molecular graphics library

activelearning

aidd-workshops

This repository contains setup instructions and the notebooks for the AI in drug discovery workshops

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

antibody-dl

A Collection of Platform, Tools, and Resources for Antibody Engineering

aromtool

Aromatic stacking

arpeggio

Calculation of interatomic interactions in molecular structures

ase_ani

ANI-1 neural net potential with python interface (ASE)

astrazeneca_adme_casestudy

Case study analysis of publicly available AstraZeneca data sets CHEMBL3301363 and CHEMBL3301365

atomium

Python molecular modeller (with .pdb and .xyz parsing and production)

autocouple_python-based

Python Scripts used within the AutoCouple methodology developped by the groups of Prof. Caflisch and Prof. Nevado

autorr

Chemical fragment attach for lead optimization

awesome-cheminformatics

A curated list of awesome Cheminformatics libraries and software.

azorange

AstraZeneca add-ons to Orange.

ball

The Biochemical Algorithms Library

bbb_calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

bbb_predictor

bioclipse.opentox

OpenTox functionality for Bioclipse.

biol130173

复旦大学生命科学学院《生命科学中的机器学习》

biophi

BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody sequence design.

buildingblocks

bulk-data-tools

Tools for working with USPTO bulk data product offerings.

cadd-grc-2014

Computer Aided Drug Discovery (CADD) GRC 2013 - slides, references, and examples

cadd-workflows

caos

Main repository for the CAOS language.

ccf

Code for the OOMMPPAA and WONKA projects

chem-faiss

This projects utilises vector similarity search from Faiss, in conjunction with chemical fingerprinting to build a scalabale similarity search architecture for compounds/molecules.