2021
DOI: 10.3390/ijms22041676
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Advances in De Novo Drug Design: From Conventional to Machine Learning Methods

Abstract: . De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properties of the active site of a biological target or its known active binders, respectively. Artificial intelligence, including machine learning, is an emerging field that has positively impacted the drug discovery process. Deep reinforcement learning is a subdivision o… Show more

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Cited by 221 publications
(154 citation statements)
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References 144 publications
(187 reference statements)
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“…Towards the identification of prospective PPI compounds with TNF inhibitory action in chemical libraries datasets, our group has further optimized the Enalos computational drug discovery pipeline. Conclusively, in this paper, we used our in silico pipeline to discover new NP lead compounds as potential TNF inhibitors, continuing our previous work in the field [ 9 , 36 , 44 , 45 , 46 ].…”
Section: Introductionmentioning
confidence: 77%
“…Towards the identification of prospective PPI compounds with TNF inhibitory action in chemical libraries datasets, our group has further optimized the Enalos computational drug discovery pipeline. Conclusively, in this paper, we used our in silico pipeline to discover new NP lead compounds as potential TNF inhibitors, continuing our previous work in the field [ 9 , 36 , 44 , 45 , 46 ].…”
Section: Introductionmentioning
confidence: 77%
“…Using known information on fragments such as the two discussed in this study (CCCH and CCCCCH), synthetic ligands can be chemically designed to bind optimally to a target protein [42,43]. Computational tools (including, but not limited to, ML models) can also be developed to design novel synthetic drugs using known relationships between ligand fragments [44][45][46]. Gathering a clear, data-driven understanding of ligand fragment activity is a signi cant method by which synthetic drug design for new medications can be improved.…”
Section: Discussionmentioning
confidence: 99%
“…AI-based methods are comparatively more effective and widely used nowadays in de novo drug design and compound synthesis automation [ 166 ]. Established automated techniques such as solid phase are currently used to synthesize several compounds, including peptides and oligonucleotides.…”
Section: Artificial Intelligence Methods and Their Role In Drug Discoverymentioning
confidence: 99%