ahmetrifaioglu / DEEPScreenLinks
Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
☆10Updated 5 years ago
Alternatives and similar repositories for DEEPScreen
Users that are interested in DEEPScreen are comparing it to the libraries listed below
Sorting:
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆11Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- ☆18Updated 3 years ago
- ☆12Updated 4 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆15Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- A Python wrapper for alvaDesc software☆10Updated 11 months ago
- Code and analyses related to the ExaLearn drug design efforts☆11Updated 5 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆10Updated 6 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆15Updated 2 weeks ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago