Generate Simple Pharmacophore Models with RDKit
☆49Mar 10, 2026Updated 4 months ago
Alternatives and similar repositories for pharmacophore-toolkit
Users that are interested in pharmacophore-toolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 3 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 5 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- 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.
- ☆19Feb 27, 2026Updated 5 months ago
- ☆17Jul 7, 2024Updated 2 years ago
- ☆141Jul 14, 2026Updated 2 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ☆27May 15, 2019Updated 7 years ago
- Quantum-mechanical molecular representations☆30Jun 19, 2026Updated last month
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆125Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated 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.
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 3 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- ☆24Aug 18, 2025Updated 11 months ago
- ☆90Jul 19, 2023Updated 3 years ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆184Jul 8, 2026Updated 3 weeks ago
- ☆101Aug 23, 2024Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆47Jun 24, 2025Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆38Jul 15, 2026Updated 2 weeks ago
- ☆13Nov 26, 2024Updated last year
- 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.
- ☆35Jun 17, 2026Updated last month
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 8 months ago
- ☆18Apr 24, 2025Updated last year
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 5 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 9 months ago
- Ligand-Protein Interaction Mapping☆81Mar 31, 2026Updated 3 months ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆29May 13, 2026Updated 2 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 9 months ago
- ☆12Apr 21, 2026Updated 3 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆68Jul 22, 2026Updated last week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- ☆21Jun 2, 2026Updated last month
- ☆68Updated this week
- The Chemical Data Processing Toolkit☆124Jul 13, 2026Updated 2 weeks ago