Novartis / div_rankLinks
This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the same time optimizing a property score. This algorithm has been used in the re-design of the Novartis screening deck as described in https://dx.doi.org/10.1021/acs.jmedchem.0c01332
☆10Updated 5 years ago
Alternatives and similar repositories for div_rank
Users that are interested in div_rank are comparing it to the libraries listed below
Sorting:
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆47Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Python for chemoinformatics☆52Updated 6 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- cime public repository☆33Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- ☆24Updated 4 years ago
- ☆55Updated last month
- ☆29Updated 2 years ago
- ☆38Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- ☆66Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Updated 5 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆17Updated last year