DIFACQUIM / ECIFLinks
Extended Connectivity Interaction Features
☆31Updated 4 years ago
Alternatives and similar repositories for ECIF
Users that are interested in ECIF are comparing it to the libraries listed below
Sorting:
- ☆31Updated last year
- ☆22Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆47Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆25Updated 6 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆56Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆53Updated 7 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- ☆17Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆26Updated last year
- ☆33Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆29Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆39Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year