Topic: "de-novo-design"
denoptim-project/DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Language: Java - Size: 165 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 37 - Forks: 10
plissonf/ML-guided-discovery-and-design-of-non-hemolytic-peptides
Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences
Language: Jupyter Notebook - Size: 26.2 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 7
gkxiao/QBMG Fork of SYSU-RCDD/QBMG
QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network
Language: HTML - Size: 47.4 MB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 4 - Forks: 1
denoptim-project/catalyst_evaluator
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
Language: Jupyter Notebook - Size: 6.18 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
arthurcerveira/MTDD-Evaluation-Framework
Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs
Language: Python - Size: 89.5 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
