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
☆12Oct 30, 2020Updated 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:
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Python library (C++ backend) for degree-preserving network randomization☆14Oct 14, 2019Updated 6 years ago
- LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Na…☆15Aug 28, 2025Updated 6 months ago
- ☆15Jun 11, 2021Updated 4 years ago
- De novo design of small molecule binding sites into proteins☆12Apr 14, 2021Updated 4 years ago
- PyCTD is a Python software package to query and analyse data from the CTD database☆12Oct 6, 2022Updated 3 years ago
- Reproducible drug repurposing: a Python-based framework for building drug-disease association classifiers☆17May 7, 2018Updated 7 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Protein-Protein Docking using Genetic Algorithm☆20Feb 8, 2026Updated 3 weeks ago
- ☆17Feb 8, 2024Updated 2 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated this week
- ☆17Jan 26, 2024Updated 2 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- Harmonizing pathway databases using Biological Expression Language (BEL)☆20Jul 1, 2024Updated last year
- Winning solution of the Novartis Data Science and Artificial Intelligence 2019/2020 competition☆24Apr 22, 2021Updated 4 years ago
- Molecular-GAT☆21May 30, 2018Updated 7 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- ☆56May 20, 2025Updated 9 months ago
- A comprehensive computational pipeline that bridges single-cell genomics and cheminformatics to accelerate Alzheimer's Disease research. …☆12Jul 13, 2025Updated 7 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- PyBioPAX: A python implementation of the BioPAX object model☆27May 10, 2024Updated last year
- python library for dimensionality reduction☆33Oct 28, 2025Updated 4 months ago
- ☆32Apr 18, 2025Updated 10 months ago
- MMTSB Tool Set☆33Jan 26, 2026Updated last month
- Python package to query and analyse UniProt☆25Sep 8, 2020Updated 5 years ago
- Automatic R pipeline for FGSEA and classic enrichment (GO, KEGG, Reactome, Hallmark)☆18Oct 30, 2025Updated 4 months ago
- A de novo prediction tool of chromatin accessible regions for plant genomes☆10Aug 12, 2021Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Multimodal Transformers for biomedical text and Knowledge Graph data☆34Mar 3, 2023Updated 3 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆34Jul 5, 2024Updated last year
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Jun 25, 2022Updated 3 years ago
- This repository contains the installation zip file, user manual, example data, and source code for the PyXlinkViewer plugin for PyMOL v2☆10Jul 3, 2023Updated 2 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year