PatWalters / Free-Wilson
An implementation of the Free-Wilson SAR analysis method using the RDKit
☆57Updated 2 years ago
Alternatives and similar repositories for Free-Wilson:
Users that are interested in Free-Wilson are comparing it to the libraries listed below
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- Thompson Sampling☆66Updated last week
- ☆85Updated 2 months ago
- ☆45Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- ☆52Updated 2 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 11 months ago
- Kinase-focused fragment library☆65Updated 2 months ago
- ☆34Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆73Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- ☆65Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 2 months ago
- ☆57Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆78Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ☆56Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- ☆32Updated last week
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago