jaimergp / autodocktools-prepare-py3kLinks
Python 3 fork for the preparation scripts contained in AutoDockTools
☆20Updated 3 years ago
Alternatives and similar repositories for autodocktools-prepare-py3k
Users that are interested in autodocktools-prepare-py3k are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆45Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆20Updated 2 years ago
- ☆45Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- ☆56Updated 2 years ago
- ☆25Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆24Updated 2 years ago
- ☆25Updated 11 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆56Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 3 months ago
- ☆89Updated 3 months ago