Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening
☆11Oct 13, 2021Updated 4 years ago
Alternatives and similar repositories for d4-rescore
Users that are interested in d4-rescore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 2 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- ☆12Jul 3, 2021Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Compare molecular structures after energy minimization in various force fields.☆11Aug 22, 2020Updated 6 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- RLMM is a reinforcement learning env for molecular modeling (currently only protein-ligand docking).☆11Nov 14, 2022Updated 3 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 9 months ago
- LillyMol Public Code☆18Sep 3, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆17Jul 7, 2024Updated 2 years ago
- Implementation of SCINS☆17Nov 6, 2024Updated last year
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 4 months ago
- ☆13Mar 25, 2026Updated 6 months ago
- faster docking☆21Apr 7, 2021Updated 5 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 5 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Aug 12, 2026Updated last month
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- ☆55Sep 19, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆17Aug 18, 2020Updated 6 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- An SQLite extension for chemoinformatics applications.☆64Oct 17, 2025Updated 11 months ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years 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.
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 11 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 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
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Sandboxed tools and JS runtime for AI agents☆18Jul 13, 2026Updated 2 months ago