UAMCAntwerpen / LEADDLinks
Lamarckian Evolutionary Algorithm for de novo Drug Design
☆27Updated 2 years ago
Alternatives and similar repositories for LEADD
Users that are interested in LEADD are comparing it to the libraries listed below
Sorting:
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Tautomer ratios in solution☆26Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- cime public repository☆33Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- ☆31Updated 2 years ago
- ☆35Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- ☆28Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆18Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆47Updated 5 years ago
- ☆38Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago