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.
☆25Updated 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☆25Updated 3 years ago
- ☆22Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆45Updated 3 weeks ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆14Updated last year
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- ☆52Updated 3 years ago
- ☆33Updated last year
- ☆28Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆21Updated last year
- ☆37Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 3 years ago
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- ☆56Updated last month
- ☆53Updated 8 months ago
- ☆11Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆41Updated 5 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆19Updated 3 years ago
- ☆56Updated 9 months ago
- ☆16Updated last year