☆10Nov 23, 2018Updated 7 years ago
Alternatives and similar repositories for CAT
Users that are interested in CAT are comparing it to the libraries listed below
Sorting:
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Biobb_amber is a BioBB category for AMBER MD package.☆14Mar 5, 2026Updated 2 weeks ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated this week
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- ☆65Oct 11, 2022Updated 3 years ago
- Gem to allow easy access to data from the WIPO PATENTSCOPE Web Service☆19Jan 11, 2021Updated 5 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆30Oct 22, 2025Updated 5 months ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 2 weeks ago
- ☆22Aug 25, 2023Updated 2 years ago
- Alchemical mutation scoring map☆41Mar 9, 2026Updated last week
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 2 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- ☆16Apr 28, 2025Updated 10 months ago
- Generate and perturb protein structural ensembles using the ExProSE algorithm☆23Oct 23, 2024Updated last year
- NUTT - Newcastle University Thesis Template written in LATEX.☆19Jan 16, 2019Updated 7 years ago
- The official pytorch implementation of "LightRoseTTA: High-efficient and Accurate Protein Structure Prediction Using an Ultra-Lightweight…☆16Apr 13, 2025Updated 11 months ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Mar 5, 2026Updated 2 weeks ago
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 6 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- ☆31Mar 11, 2026Updated last week
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆92Oct 30, 2025Updated 4 months ago
- A pocket volume analyzer for use in protein modeling.☆59Oct 2, 2022Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- ☆15Apr 14, 2023Updated 2 years ago
- Library for prediction of cryptic binding sites☆25Aug 6, 2025Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago