jaimergp / autodocktools-prepare-py3k
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
- 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
- ☆85Updated 2 months ago
- ☆26Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆24Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆55Updated last year
- ☆14Updated 2 years ago
- ☆19Updated 2 years ago
- ☆24Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆25Updated 5 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆28Updated last year
- 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 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆26Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- ☆25Updated last year
- ☆17Updated last year