adalke / mmpdbLinks
A package to identify matched molecular pairs and use them to predict property changes.
☆24Updated last year
Alternatives and similar repositories for mmpdb
Users that are interested in mmpdb are comparing it to the libraries listed below
Sorting:
- ☆35Updated last year
- ☆47Updated 5 years ago
- Mordred port in cpp☆50Updated 7 months ago
- ☆23Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆54Updated 6 months ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆19Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆32Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆76Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- ☆25Updated last year
- ☆17Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month