docking-org / ChemInfToolsLinks
A collection of small scripts and utilities that would otherwise float around in other repositories
☆15Updated 5 months ago
Alternatives and similar repositories for ChemInfTools
Users that are interested in ChemInfTools are comparing it to the libraries listed below
Sorting:
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆51Updated 4 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆17Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆46Updated 4 years ago
- ☆26Updated 2 years ago
- ☆35Updated last year
- ☆55Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆16Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 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.☆19Updated 4 months ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆76Updated 2 years ago
- ☆25Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year