cosconatilab / PyRMDLinks
AI-powered Virtual Screening
☆85Updated 2 years ago
Alternatives and similar repositories for PyRMD
Users that are interested in PyRMD are comparing it to the libraries listed below
Sorting:
- ☆77Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Thompson Sampling☆78Updated 6 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- ☆60Updated 8 months ago
- ☆58Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- The public versio☆67Updated 2 years ago
- ☆68Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Kinase-focused fragment library☆67Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆69Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆81Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆76Updated 10 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 3 weeks ago
- ☆90Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.