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
☆11Updated 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:
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆49Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆32Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- ☆37Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 3 weeks ago
- Python for chemoinformatics☆52Updated 6 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- ☆29Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 8 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- blogpost notebooks☆20Updated 5 years ago
- cime public repository☆32Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆60Updated this week
- ☆22Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- ☆101Updated 11 months ago
- ☆66Updated 4 years ago
- ☆54Updated 3 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago