DIFACQUIM / ECIFLinks
Extended Connectivity Interaction Features
☆31Updated 3 years ago
Alternatives and similar repositories for ECIF
Users that are interested in ECIF are comparing it to the libraries listed below
Sorting:
- ☆30Updated last year
- ☆46Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆33Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆20Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆17Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 11 months ago
- Ligand bioactivity prediction☆58Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- This is a machine-learning based protein-ligand scoring function.☆51Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆33Updated 3 years ago
- ☆27Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆25Updated 5 years ago