larngroup / De-Novo-Drug-DesignLinks
Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
☆14Updated 4 years ago
Alternatives and similar repositories for De-Novo-Drug-Design
Users that are interested in De-Novo-Drug-Design are comparing it to the libraries listed below
Sorting:
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- ☆33Updated last year
- ☆21Updated 2 years ago
- ☆10Updated 6 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆20Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆17Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated last month
- Generative Adversarial Network: Optimization in Targeted Design☆14Updated 3 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆28Updated 3 years ago
- ☆11Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- ☆38Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago