pzc / herg_chembl_jcim
RDKit code for the JCIM article
☆16Updated 11 years ago
Alternatives and similar repositories for herg_chembl_jcim:
Users that are interested in herg_chembl_jcim are comparing it to the libraries listed below
- ☆13Updated 3 years ago
- ☆26Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆25Updated 5 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ☆20Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 6 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆16Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆16Updated last year
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- blogpost notebooks☆20Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- DeepCDA☆14Updated 5 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆18Updated 4 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆14Updated last year