chembl / target_predictions
☆12Updated 5 years ago
Alternatives and similar repositories for target_predictions:
Users that are interested in target_predictions are comparing it to the libraries listed below
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆10Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 3 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆31Updated 7 months ago
- ☆32Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 5 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 8 months ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆25Updated 3 weeks ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- ☆15Updated last month
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆32Updated 10 months ago
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆35Updated this week
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- ☆24Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- ☆86Updated last week
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last month
- ☆10Updated 5 years ago