docking-org / ChemInfTools
A collection of small scripts and utilities that would otherwise float around in other repositories
☆13Updated 2 years ago
Alternatives and similar repositories for ChemInfTools:
Users that are interested in ChemInfTools are comparing it to the libraries listed below
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆44Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆15Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆17Updated 11 months ago
- ☆26Updated 7 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆20Updated 3 weeks ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Thompson Sampling☆55Updated last month
- ☆33Updated 10 months ago
- ☆19Updated last year
- ☆13Updated last year
- Automate MD associated calculations☆53Updated this week
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- The public versio☆41Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆16Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆14Updated 2 years ago