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:
- ☆20Updated 8 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- ☆20Updated 2 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆11Updated 6 months ago
- ☆15Updated 3 years ago
- ☆26Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆12Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 11 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 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
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Generative Adversarial Network: Optimization in Targeted Design☆14Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 2 months ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- ☆16Updated 3 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆25Updated last year
- ☆12Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆13Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- MGA☆44Updated 4 years ago
- A Python wrapper for alvaDesc software☆10Updated 11 months ago