☆77Sep 19, 2022Updated 3 years ago
Alternatives and similar repositories for smina-docking-benchmark
Users that are interested in smina-docking-benchmark are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 10 months ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆13Jul 13, 2019Updated 6 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆68Jan 13, 2025Updated last year
- ☆17Jun 12, 2026Updated 3 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 2 months ago
- ☆137Nov 6, 2022Updated 3 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.
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆25Jun 30, 2025Updated last year
- ☆16Aug 14, 2019Updated 6 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆32Dec 2, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆510Jun 21, 2026Updated 2 weeks ago
- ☆14Jul 6, 2023Updated 3 years ago
- Utilities for interacting with PubChem☆17Feb 11, 2015Updated 11 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 7 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jun 13, 2026Updated 3 weeks ago
- 3D pharmacophore signatures and fingerprints☆115May 8, 2025Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆134Mar 16, 2023Updated 3 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆176Mar 1, 2024Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆144Feb 16, 2024Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago