PatWalters / practicalcheminformaticsLinks
☆27Updated 4 years ago
Alternatives and similar repositories for practicalcheminformatics
Users that are interested in practicalcheminformatics are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆35Updated last year
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- ☆28Updated 5 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆47Updated 5 years ago
- ☆17Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆56Updated 7 months ago
- Kinase-focused fragment library☆66Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆65Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆39Updated 3 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
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆55Updated last month
- ☆76Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year