{"title":"Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds","authors":"Jitendra Kuldeep, Neeraj Chaturvedi, Dinesh Gupta","doi":"10.1007/s11030-024-10960-3","DOIUrl":null,"url":null,"abstract":"<div><p>Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inhibitor data available for the target of interest, de novo drug design plays a crucial role. In this study, we utilized a package called 'mollib,' trained on ChEMBL data containing approximately 365,000 bioactive molecules. By leveraging transfer learning techniques with this package, we generated a series of compounds, starting from five initial compounds, which are potential <i>Plasmodium falciparum</i> (<i>Pf</i>) Lactate dehydrogenase inhibitors. The resulting compounds exhibit structural diversity and hold promise as potential novel <i>Pf</i> Lactate dehydrogenase inhibitors.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":"28 4","pages":"2331 - 2344"},"PeriodicalIF":3.9000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Diversity","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11030-024-10960-3","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inhibitor data available for the target of interest, de novo drug design plays a crucial role. In this study, we utilized a package called 'mollib,' trained on ChEMBL data containing approximately 365,000 bioactive molecules. By leveraging transfer learning techniques with this package, we generated a series of compounds, starting from five initial compounds, which are potential Plasmodium falciparum (Pf) Lactate dehydrogenase inhibitors. The resulting compounds exhibit structural diversity and hold promise as potential novel Pf Lactate dehydrogenase inhibitors.
期刊介绍：
Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including:
combinatorial chemistry and parallel synthesis;
small molecule libraries;
microwave synthesis;
flow synthesis;
fluorous synthesis;
diversity oriented synthesis (DOS);
nanoreactors;
click chemistry;
multiplex technologies;
fragment- and ligand-based design;
structure/function/SAR;
computational chemistry and molecular design;
chemoinformatics;
screening techniques and screening interfaces;
analytical and purification methods;
robotics, automation and miniaturization;
targeted libraries;
display libraries;
peptides and peptoids;
proteins;
oligonucleotides;
carbohydrates;
natural diversity;
new methods of library formulation and deconvolution;
directed evolution, origin of life and recombination;
search techniques, landscapes, random chemistry and more;
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