tongxiaochu / BBB_uncertainty_project
Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation
☆11Updated 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
- ☆18Updated 3 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆13Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆9Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated last month
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- ☆16Updated 6 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆19Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆26Updated 2 years ago
- ☆12Updated 11 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆9Updated 5 months ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- ☆24Updated 5 months ago
- ☆11Updated 9 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago