mahendra-awale / medchem_movesLinks
☆47Updated 5 years ago
Alternatives and similar repositories for medchem_moves
Users that are interested in medchem_moves are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆77Updated 2 years ago
- ☆35Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 8 months ago
- ☆55Updated 2 months ago
- ☆26Updated last week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆59Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- ☆65Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago