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 6 years ago
Alternatives and similar repositories for div_rank
Users that are interested in div_rank are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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 last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- Winning solution of the Novartis Data Science and Artificial Intelligence 2019/2020 competition☆26Apr 22, 2021Updated 5 years ago
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆17Oct 31, 2023Updated 2 years ago
- Mirror of https://codeberg.org/rvhonorato/gdock >> development happens on Codeberg☆20Jul 7, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆13Jul 11, 2023Updated 3 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- Python library (C++ backend) for degree-preserving network randomization☆14Oct 14, 2019Updated 7 years ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- ☆52Oct 8, 2020Updated 6 years ago
- Molecular-GAT☆21May 30, 2018Updated 8 years ago
- De novo design of small molecule binding sites into proteins☆11Apr 14, 2021Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- software used in the paper "Exploring the potential of 3D Zernike descriptors and SVM for protein–protein interface prediction"☆11Oct 21, 2026Updated last week
- ☆17Feb 8, 2024Updated 2 years ago
- ☆16Oct 28, 2019Updated 7 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago
- ☆19Jan 26, 2024Updated 2 years ago
- Generative miniprotein binder design in four self-contained Colab notebooks.☆14Jul 26, 2025Updated last year
- ☆32Apr 18, 2025Updated last year
- ☆57May 20, 2025Updated last year
- made for premed students to help them with mcat concept learning and practice...☆18Jan 19, 2026Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python for chemoinformatics☆52Apr 21, 2019Updated 7 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- A computational platform for type I modular PKS and NRPS design☆13May 8, 2023Updated 3 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆20Mar 13, 2026Updated 7 months ago
- A web application for exploring, analyzing, and curating pathway databases☆13Aug 12, 2023Updated 3 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆16Jun 11, 2021Updated 5 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- PyCTD is a Python software package to query and analyse data from the CTD database☆12Oct 6, 2022Updated 4 years ago
- ☆11Jul 6, 2023Updated 3 years ago
- Open-source tool for synthons-based library design.☆92Jan 8, 2025Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago