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.☆44Updated 3 years ago
- ☆45Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- ☆47Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆56Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆25Updated last year
- parKVFinder: thread-level parallel KVFinder☆14Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- ☆91Updated 4 months ago
- ☆20Updated 2 years ago
- ☆22Updated 10 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆32Updated 4 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆23Updated last week
- An open library to work with pharmacophores.☆45Updated last year
- Fully automated high-throughput MD pipeline☆61Updated last week
- ☆57Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆45Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆25Updated 2 years 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 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago