larngroup / De-Novo-Drug-DesignLinks
Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
☆13Updated 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:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- ☆20Updated 2 years ago
- ☆33Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 7 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆9Updated 3 years ago
- ☆63Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆26Updated 5 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆12Updated 10 months ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- ☆21Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year