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:
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆17Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 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.☆50Updated 3 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆45Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- A tutorials suite for BioSimSpace.☆25Updated 2 months ago
- Mordred port in cpp☆50Updated 4 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 9 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- ☆34Updated last year
- Thompson Sampling☆69Updated 2 months ago
- ☆26Updated 2 years ago
- ☆25Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- Tools to train synthesis prediction models☆25Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated 10 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆67Updated 6 months ago
- ☆11Updated 7 months ago
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago