Louchaofeng / IDL-PPBoptLinks
Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method"
☆11Updated 2 years ago
Alternatives and similar repositories for IDL-PPBopt
Users that are interested in IDL-PPBopt are comparing it to the libraries listed below
Sorting:
- ☆11Updated 3 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- ☆22Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Updated 10 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆15Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆26Updated 3 years ago
- ☆22Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆17Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆28Updated 2 years ago
- BayeshERG Official Repository☆16Updated 8 months ago
- MGA☆44Updated 5 years ago
- ☆17Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆22Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- UROP Project @ Coley Group☆27Updated 3 years ago
- Smash molecule and obtain significant fragments☆20Updated 4 years ago
- ☆30Updated last year
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆35Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- ☆29Updated 2 years ago