lhm30 / PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
☆40Updated 4 years ago
Alternatives and similar repositories for PIDGINv3:
Users that are interested in PIDGINv3 are comparing it to the libraries listed below
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆30Updated 5 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 9 months ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆25Updated 5 years ago
- ☆31Updated 11 months ago
- Python for chemoinformatics☆51Updated 5 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 10 months ago
- ☆45Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆64Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆22Updated 7 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆56Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆47Updated 3 years ago
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- ☆27Updated last year
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- ☆30Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- ☆31Updated 5 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- ☆73Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- Kinase-focused fragment library☆64Updated last month
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago