docking-org / ChemInfTools
A collection of small scripts and utilities that would otherwise float around in other repositories
☆15Updated 3 weeks ago
Alternatives and similar repositories for ChemInfTools:
Users that are interested in ChemInfTools are comparing it to the libraries listed below
- ☆45Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆21Updated 2 months ago
- ☆19Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- ☆17Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆28Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆25Updated last year
- ☆16Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Python API for Pharmer☆12Updated 5 years ago
- Open-source online virtual screening tools for large databases☆20Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 8 months ago
- Fully automated high-throughput MD pipeline☆60Updated last month
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆20Updated this week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 10 months ago
- ☆26Updated 2 years ago