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A Structure-Based Drug Discovery Paradigm

Batool, Maria ; Ahmad, Bilal ; Choi, Sangdun

International journal of molecular sciences, 2019-06, Vol.20 (11), p.2783 [Periódico revisado por pares]

Switzerland: MDPI AG

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Título:
A Structure-Based Drug Discovery Paradigm
Autor: Batool, Maria ; Ahmad, Bilal ; Choi, Sangdun
Assuntos: Algorithms ; Artificial intelligence ; Binding sites ; Clinical trials ; Combinatorial analysis ; Combinatorial chemistry ; Deep Learning ; Drug development ; Drug discovery ; Drug Discovery - methods ; Drugs ; FDA approval ; Identification ; Learning algorithms ; Ligands ; Machine learning ; Methods ; Molecular Docking Simulation - methods ; neural network ; Organic chemistry ; Pharmaceutical industry ; Proteins ; Proteomics ; Quantitative Structure-Activity Relationship ; Review ; scoring function ; Software ; Statistical methods ; structure-based drug discovery ; virtual screening
É parte de: International journal of molecular sciences, 2019-06, Vol.20 (11), p.2783
Notas: ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-3
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ObjectType-Review-1
Descrição: Structure-based drug design is becoming an essential tool for faster and more cost-efficient lead discovery relative to the traditional method. Genomic, proteomic, and structural studies have provided hundreds of new targets and opportunities for future drug discovery. This situation poses a major problem: the necessity to handle the "big data" generated by combinatorial chemistry. Artificial intelligence (AI) and deep learning play a pivotal role in the analysis and systemization of larger data sets by statistical machine learning methods. Advanced AI-based sophisticated machine learning tools have a significant impact on the drug discovery process including medicinal chemistry. In this review, we focus on the currently available methods and algorithms for structure-based drug design including virtual screening and de novo drug design, with a special emphasis on AI- and deep-learning-based methods used for drug discovery.
Editor: Switzerland: MDPI AG
Idioma: Inglês

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A Structure-Based Drug Discovery Paradigm

Batool, Maria ; Ahmad, Bilal ; Choi, Sangdun

Switzerland: MDPI AG

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