grisoniFr / whales_descriptorsLinks
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
☆27Updated 4 years ago
Alternatives and similar repositories for whales_descriptors
Users that are interested in whales_descriptors are comparing it to the libraries listed below
Sorting:
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- ☆47Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆17Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆23Updated 4 years ago
- Extended Connectivity Interaction Features☆31Updated 4 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
- 3D ligand-based pharmacophore modeling☆52Updated 7 months 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 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- ☆55Updated 2 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- faster docking☆19Updated 4 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- ☆19Updated 10 months ago
- MD pharmacophores and virtual screening☆34Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- ☆37Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆21Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year