tongxiaochu / BBB_uncertainty_projectLinks
Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation
☆10Updated 3 years ago
Alternatives and similar repositories for BBB_uncertainty_project
Users that are interested in BBB_uncertainty_project are comparing it to the libraries listed below
Sorting:
- ☆18Updated 5 months ago
- ☆12Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ☆26Updated 2 years ago
- ☆13Updated 3 years ago
- ☆9Updated 3 years ago
- ☆16Updated 8 months ago
- ☆11Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆26Updated 2 weeks ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 8 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆20Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆12Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- ☆12Updated last year
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆10Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆13Updated 7 months ago
- ☆12Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆14Updated 2 years ago