DIFACQUIM / ECIF
Extended Connectivity Interaction Features
☆30Updated 3 years ago
Alternatives and similar repositories for ECIF:
Users that are interested in ECIF are comparing it to the libraries listed below
- ☆28Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 11 months ago
- ☆33Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- a tool for protein-ligand binding affinity prediction☆36Updated 2 years ago
- ☆85Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆57Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆45Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆39Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆33Updated last year
- ☆28Updated 2 years ago
- Kinase-focused fragment library☆65Updated 2 months ago
- Python package to facilitate the use of popular docking software☆16Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆18Updated 2 years ago
- ☆25Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Thompson Sampling☆66Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆37Updated last year
- ☆55Updated last year