AlexanderKroll / ESP_prediction_function
☆12Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for ESP_prediction_function
- ☆12Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆36Updated 2 months ago
- Rosetta Funclib☆20Updated 4 years ago
- This repository contains the positive-unlabeled learning-based enzyme promiscuity prediction model as described in the paper Deep learnin…☆14Updated 8 months ago
- PyDock Tutorial☆30Updated 6 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆20Updated last year
- ☆16Updated 6 months ago
- A bunch of shell utilities for dealing the silent files☆53Updated 4 months ago
- ☆13Updated 9 months ago
- ☆65Updated 2 months ago
- ☆85Updated last year
- ☆37Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆60Updated 2 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆58Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆38Updated last week
- ☆49Updated 8 months ago
- ☆94Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile☆64Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- ☆84Updated 2 years ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆37Updated 6 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆52Updated 3 weeks ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆16Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated last month
- ☆70Updated 7 months ago