Honza-R / PL-REXLinks
Data set of protein-ligand complexes with reliable experimental structures and affinities
☆44Updated 4 months ago
Alternatives and similar repositories for PL-REX
Users that are interested in PL-REX are comparing it to the libraries listed below
Sorting:
- Free Parametrization for Small Molecules☆50Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆35Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- ☆29Updated 9 months ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- ☆49Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 months ago
- ☆31Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- ☆54Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- ☆25Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- ☆27Updated 11 months ago
- ☆22Updated 6 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year