3D ligand-based pharmacophore modeling
☆55Apr 18, 2026Updated 3 months ago
Alternatives and similar repositories for psearch
Users that are interested in psearch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- MD pharmacophores and virtual screening☆35Dec 15, 2023Updated 2 years ago
- An open library to work with pharmacophores.☆51Jul 6, 2023Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆102Jul 15, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆42Feb 15, 2025Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆44Apr 26, 2024Updated 2 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.
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 11 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated last week
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 4 years ago
- The Chemical Data Processing Toolkit☆124Updated this week
- ☆65Oct 24, 2018Updated 7 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- ☆12Jun 3, 2019Updated 7 years ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- 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.
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆120Oct 27, 2023Updated 2 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆29Apr 23, 2016Updated 10 years ago
- ☆11Aug 9, 2021Updated 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- ☆14Jul 6, 2023Updated 3 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- ☆63Sep 18, 2025Updated 10 months ago