Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.
Nour Jamal JaradatMámon M. HatmalDana AlqudahMutasem Omar TahaPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- molecular dynamics
- binding sites
- molecular dynamics simulations
- machine learning
- gene expression
- high performance computing
- dna sequences
- sequence data
- scientific data
- transcription factors
- statistical significance
- motif discovery
- protein protein
- natural language processing
- protein folding
- fluid flow
- transcription factor binding sites
- information extraction
- dna binding
- machine learning methods
- databases
- data analysis
- learning algorithm
- regulatory elements
- data mining