mldlproject / 2021-iCYP-MFE
Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"
☆15Updated last year
Alternatives and similar repositories for 2021-iCYP-MFE:
Users that are interested in 2021-iCYP-MFE are comparing it to the libraries listed below
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆26Updated last year
- ☆18Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆18Updated 3 weeks ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆13Updated 2 years ago
- ☆28Updated 9 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 8 months ago
- ☆19Updated last year
- ☆12Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 4 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆12Updated 10 months ago
- ☆15Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆23Updated 6 months ago
- ☆12Updated 2 years ago
- ☆15Updated 3 months ago
- ☆12Updated 8 months ago
- ☆14Updated 6 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated 2 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- ☆22Updated 2 months ago
- ☆24Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆18Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago