Sanofi-Public / LMR-SurfaceIDView external linksLinks
Repo contains source code of the SurfaceID paper
☆27Mar 13, 2024Updated last year
Alternatives and similar repositories for LMR-SurfaceID
Users that are interested in LMR-SurfaceID are comparing it to the libraries listed below
Sorting:
- ☆16Dec 24, 2016Updated 9 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- PARCE version 1.0☆12Feb 1, 2021Updated 5 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Updated this week
- ☆17Oct 2, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆58Updated this week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 5 months ago
- ☆54May 9, 2025Updated 9 months ago
- ☆10Mar 10, 2023Updated 2 years ago
- ☆17Jun 13, 2025Updated 8 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 2 years ago
- A python package and collection of scripts for computing protein surface meshes, chemical, electrostatic, geometric features, and buildin…☆27Jul 15, 2025Updated 7 months ago
- Masif seed paper repository☆174Sep 22, 2025Updated 4 months ago
- ☆54Jan 17, 2026Updated 3 weeks ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆13Nov 26, 2024Updated last year
- ☆13Oct 6, 2024Updated last year
- A free energy command line tool using alchemlyb☆16Dec 11, 2022Updated 3 years ago
- A simplified implementation of DSSP algorithm for PyTorch and NumPy☆97Jun 9, 2025Updated 8 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- ☆16Apr 1, 2025Updated 10 months ago
- Tool to compute molecular Solvent Excluded Surface meshes on the GPU using CUDA☆15Jun 8, 2024Updated last year
- Graph-based community clustering approach to extract protein domains from a predicted aligned error matrix☆35Jul 28, 2022Updated 3 years ago
- NVIDIA BioNeMo blueprint for generative AI-based virtual screening☆80Nov 7, 2025Updated 3 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆167Feb 6, 2026Updated last week
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- Prediction of B-cell epitopes from amino acid sequences using deep neural networks.☆18Sep 7, 2022Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆80Apr 6, 2025Updated 10 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Rust wrapper for the RDKit using CFFI☆16Dec 27, 2025Updated last month
- Antibody paratope prediction using Graph Neural Networks with minimal feature vectors☆37Mar 18, 2023Updated 2 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 31, 2025Updated 10 months ago
- Solvent Accessible Surface Areas of Biomolecules and their Complexes☆19Jan 20, 2026Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 4 months ago
- Python package to manage protein structures and their annotations☆45Feb 22, 2024Updated last year
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆728Jun 19, 2024Updated last year