grisoniFr / whales_descriptors
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
☆26Updated 3 years ago
Alternatives and similar repositories for whales_descriptors:
Users that are interested in whales_descriptors are comparing it to the libraries listed below
- ☆45Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆16Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 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
- ☆20Updated 2 years ago
- ☆23Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆13Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆25Updated 5 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated last year
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- faster docking☆19Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- ☆13Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year