karanicolaslab / vscreenmlLinks
This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Decoys (D-COID))
☆23Updated 4 years ago
Alternatives and similar repositories for vscreenml
Users that are interested in vscreenml are comparing it to the libraries listed below
Sorting:
- RF-Score-VS binary☆31Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆23Updated 10 months ago
- ☆45Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- ☆91Updated 4 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆28Updated last year
- Open-source online virtual screening tools for large databases☆23Updated 11 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆28Updated last month
- ☆25Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆17Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- ☆20Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆26Updated 2 years ago
- ☆54Updated 4 months ago