Conformer multi-instance machine Learning
☆60Sep 29, 2025Updated 5 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
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
- ☆49Oct 8, 2020Updated 5 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 4 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- ☆57Mar 14, 2024Updated last year
- 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
- The graph-convolutional neural network for pka prediction☆93Jan 11, 2024Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ☆54Jan 17, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- ☆32Jan 16, 2020Updated 6 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 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
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- ☆65Oct 24, 2018Updated 7 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 4 months ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago