UAMCAntwerpen / LEADD
Lamarckian Evolutionary Algorithm for de novo Drug Design
☆26Updated last year
Related projects ⓘ
Alternatives and complementary repositories for LEADD
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆16Updated 2 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆44Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆33Updated 8 months ago
- ☆23Updated 6 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- ☆29Updated last year
- ☆41Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Data from the COVID Moonshot project☆19Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year