Conformer multi-instance machine Learning
☆60Sep 29, 2025Updated 6 months ago
Alternatives and similar repositories for 3D-MIL-QSAR
Users that are interested in 3D-MIL-QSAR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 5 months ago
- ☆57Mar 14, 2024Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- The graph-convolutional neural network for pka prediction☆95Jan 11, 2024Updated 2 years ago
- ☆39Jun 24, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 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 3 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆32Jan 16, 2020Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆32Jun 8, 2022Updated 3 years ago
- ☆54Jan 17, 2026Updated 2 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Aug 24, 2021Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆208Feb 15, 2025Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆219Jul 6, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Repository of codes and data for Estrogen Receptor Alpha QSAR modeling☆18Mar 27, 2018Updated 8 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago