ParkerdeWaal / AMBER-Maestro-lipid-tutorial
Tutorial to build AMBER compatable protein+lipid systems
☆14Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for AMBER-Maestro-lipid-tutorial
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- ☆27Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆17Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- ☆30Updated 7 months ago
- ☆25Updated 9 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- RF-Score-VS binary☆30Updated 5 years ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- ☆17Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- ☆44Updated 4 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- ☆25Updated last year
- ☆11Updated last year
- ☆84Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆35Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆28Updated 11 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆62Updated this week
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆32Updated last month