Derivation of structural alerts from bioactivity data sets
☆32Mar 6, 2016Updated 10 years ago
Alternatives and similar repositories for bioalerts
Users that are interested in bioalerts are comparing it to the libraries listed below
Sorting:
- ☆13Jul 11, 2017Updated 8 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated last month
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Smash molecule and obtain significant fragments☆20Jun 17, 2021Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 11 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Feb 9, 2023Updated 3 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- Graph-based machine learning for chemical property prediction☆33Feb 13, 2025Updated last year
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Sep 28, 2021Updated 4 years ago
- Official repository for multitask deep learning models.☆19Dec 8, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- Computational Analysis of Novel Drug Opportunities☆40Jan 9, 2026Updated last month
- Resources used to create the myChEMBL virtual machine☆57Mar 20, 2017Updated 8 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Sep 9, 2025Updated 5 months ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- machine learning, molecular descriptor☆119Apr 10, 2023Updated 2 years ago
- OpenBabel wrapper package for R☆10Feb 17, 2026Updated 2 weeks ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- A Prot paper related materials☆11Sep 5, 2022Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- ☆12Jul 3, 2021Updated 4 years ago