RF-Score-VS binary
☆31Nov 18, 2018Updated 7 years ago
Alternatives and similar repositories for rfscorevs_binary
Users that are interested in rfscorevs_binary are comparing it to the libraries listed below
Sorting:
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- ☆15Jun 7, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- ☆30Feb 5, 2024Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- Open Drug Discovery Toolkit☆459Dec 13, 2022Updated 3 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- ☆41Jan 1, 2024Updated 2 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆20Apr 5, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 5 months ago
- FragIt main repository☆26Apr 11, 2025Updated 10 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆68Feb 21, 2025Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last week
- ☆10Apr 22, 2019Updated 6 years ago
- Accurately speed up AutoDock Vina☆161Nov 7, 2023Updated 2 years ago
- ☆41Mar 18, 2022Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- An extended variant of idock which was originally developed by @HongjianLi.☆10Mar 21, 2022Updated 3 years ago
- ☆10May 17, 2021Updated 4 years ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 2 weeks ago
- Sequence-based protein solubility prediction using multidimensional embedding☆12Apr 19, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago