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
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
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆25Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆25Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆63Updated 3 weeks ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆34Updated 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
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 3 months ago
- ☆55Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- ☆42Updated this week
- ☆16Updated last year
- ☆20Updated 2 years ago
- ☆24Updated 2 years ago
- ☆89Updated 2 months ago
- ☆26Updated 2 years ago