Urbina, Fabio published the artcileMegaSyn: Integrating Generative Molecular Design, Automated Analog Designer, and Synthetic Viability Prediction, Synthetic Route of 137862-53-4, the publication is ACS Omega (2022), 7(22), 18699-18713, database is CAplus and MEDLINE.
Generative machine learning models have become widely adopted in drug discovery and other fields to produce new mols. and explore mol. space, with the goal of discovering novel compounds with optimized properties. These generative models are frequently combined with transfer learning or scoring of the physicochem. properties to steer generative design, yet often, they are not capable of addressing a wide variety of potential problems, as well as converge into similar mol. space when combined with a scoring function for the desired properties. In addition, these generated compounds may not be synthetically feasible, reducing their capabilities and limiting their usefulness in real-world scenarios. Here, we introduce a suite of automated tools called MegaSyn representing three components: a new hill-climb algorithm, which makes use of SMILES-based recurrent neural network (RNN) generative models, analog generation software, and retrosynthetic anal. coupled with fragment anal. to score mols. for their synthetic feasibility. We show that by deconstructing the targeted mols. and focusing on substructures, combined with an ensemble of generative models, MegaSyn generally performs well for the specific tasks of generating new scaffolds as well as targeted analogs, which are likely synthesizable and druglike. We now describe the development, benchmarking, and testing of this suite of tools and propose how they might be used to optimize mols. or prioritize promising lead compounds using these RNN examples provided by multiple test case examples.
ACS Omega published new progress about 137862-53-4. 137862-53-4 belongs to amides-buliding-blocks, auxiliary class GPCR/G Protein,Angiotensin Receptor, name is (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, and the molecular formula is C19H17N2NaO4S, Synthetic Route of 137862-53-4.
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https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics