We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
created at Dec. 10, 2022, 1:41 p.m.
OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
created at Aug. 24, 2022, 3:52 a.m.
A curated list of resources for machine learning for small-molecule drug discovery
created at Dec. 22, 2021, 2:33 p.m.
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
created at April 22, 2021, 2:09 a.m.
Webapp for generating small ligand conformers
created at Jan. 23, 2021, 12:37 a.m.
Python package for graph neural networks in chemistry and biology
created at April 23, 2020, 7:14 a.m.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
created at Nov. 12, 2019, 5:03 p.m.
Optimising chemical reactions using machine learning
created at July 31, 2019, 3:13 p.m.
ChEMBL database structure pipelines
created at Feb. 6, 2019, 1:43 p.m.
Descriptor computation(chemistry) and (optional) storage for machine learning
created at Dec. 17, 2018, 4:56 p.m.
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
created at Nov. 9, 2018, 1:15 p.m.
Graph-based molecule modeling toolkit for cheminformatics
created at Oct. 1, 2018, 11:55 a.m.
A script to run structural alerts using the RDKit and ChEMBL
created at Aug. 8, 2018, 1:29 a.m.