SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries
☆15Feb 12, 2026Updated 3 weeks ago
Alternatives and similar repositories for SpaceHASTEN
Users that are interested in SpaceHASTEN are comparing it to the libraries listed below
Sorting:
- ☆13Nov 26, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆60Mar 1, 2026Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 3 weeks ago
- ☆55May 9, 2025Updated 10 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆28Dec 3, 2025Updated 3 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- ☆58Feb 17, 2026Updated 3 weeks ago
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆15Oct 31, 2023Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆63Nov 3, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- ☆26Oct 31, 2022Updated 3 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆13Oct 6, 2024Updated last year
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆147Updated this week
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Recursion's molecular foundation model☆66Jun 6, 2025Updated 9 months ago
- Code Space of SynLlama☆46Dec 16, 2025Updated 2 months ago
- ☆37Oct 20, 2022Updated 3 years ago
- ☆78Jun 22, 2024Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- Rust wrapper for the RDKit using CFFI☆16Mar 1, 2026Updated last week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 11 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆47Jan 17, 2024Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 2, 2026Updated last week
- ☆16Dec 24, 2016Updated 9 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Feb 12, 2026Updated 3 weeks ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- ☆101Feb 24, 2025Updated last year
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year