12rajnish / DeePred-BBBLinks
DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecular Input Line Entry System (SMILES) notation of Compounds.
☆23Updated 2 years ago
Alternatives and similar repositories for DeePred-BBB
Users that are interested in DeePred-BBB are comparing it to the libraries listed below
Sorting:
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆16Updated last year
- ☆21Updated 2 years ago
- ☆52Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆39Updated last week
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆28Updated 2 years ago
- ☆33Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆30Updated last year
- ☆19Updated 3 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆38Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Tools for molecular Docking☆27Updated 3 months ago
- Code used in paper for G-loop mining.☆18Updated 8 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- ☆40Updated 7 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆23Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆63Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- ☆12Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated last week
- ☆51Updated 7 months ago