mldlproject / 2021-iCYP-MFELinks
Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"
☆17Updated 2 years ago
Alternatives and similar repositories for 2021-iCYP-MFE
Users that are interested in 2021-iCYP-MFE are comparing it to the libraries listed below
Sorting:
- ☆28Updated 2 years ago
- ☆17Updated last year
- Examples of MolScore implementations☆11Updated last year
- ☆22Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆22Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- ☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆17Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆18Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆21Updated last year
- ☆17Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆13Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆26Updated last year
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Updated 8 months ago
- ☆29Updated 2 years ago
- ☆11Updated 4 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆26Updated 3 months ago
- ☆28Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Enhanced Thompson Sampling☆12Updated 9 months ago