Team-SKI / Publications
Supporting Information of Publications
☆14Updated 6 years ago
Alternatives and similar repositories for Publications
Users that are interested in Publications are comparing it to the libraries listed below
Sorting:
- ☆12Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆26Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- ☆14Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- In process work on active learning tutorials☆11Updated last year
- ☆13Updated 3 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Updated last month
- Python API for Pharmer☆12Updated 5 years ago
- ☆20Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆25Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆25Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆18Updated 4 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year