{"id":11750,"date":"2022-12-02T03:54:23","date_gmt":"2022-12-01T19:54:23","guid":{"rendered":"https:\/\/www.pyrazoles-derivatives.com\/?p=11750"},"modified":"2022-12-02T03:54:23","modified_gmt":"2022-12-01T19:54:23","slug":"li-yans-team-published-research-in-journal-of-chemical-information-and-modeling-in-56-cas-1072945-88-0","status":"publish","type":"post","link":"https:\/\/www.pyrazoles-derivatives.com\/?p=11750","title":{"rendered":"Li, Yan’s team published research in Journal of Chemical Information and Modeling in 56 | CAS: 1072945-88-0"},"content":{"rendered":"

Li, Yan published the artcileAutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization<\/i><\/b>, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid<\/a>, the publication is Journal of Chemical Information and Modeling (2016), 56(2), 435-453, database is CAplus and MEDLINE.<\/p>\n

In structure-based drug design, automated de novo design methods are helpful tools for lead discovery as well as lead optimization. In a previous study the authors reported a new de novo design method, namely, Automatic Tailoring and Transplanting (AutoT&T). It overcomes some intrinsic problems in conventional fragment-based buildup methods. In this study, the authors describe an upgraded version, namely, AutoT&T2. Structural operations conducted by AutoT&T2 have been largely optimized by introducing several new algorithms. As a result, its overall speed in multiround optimization jobs has been improved by a few thousand fold. With this improvement, it is now practical to conduct structural crossover among multiple lead mols. using AutoT&T2. Three different test cases are described in this study that demonstrate the new features and versatile applications of AutoT&T2. The AutoT&T2 software suite is available to the public. Besides, a Web portal for running AutoT&T2 online is provided at http:\/\/www.sioc-ccbg.ac.cn\/software\/att2 for testing.<\/p>\n

Journal of Chemical Information and Modeling published new progress about 1072945-88-0. 1072945-88-0 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic Acids,Boronic acid and ester,, name is 1-(3-Chlorophenyl)pyrazole-4-boronic acid, and the molecular formula is C9H8BClN2O2, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid<\/a>.<\/p>\n

Referemce:
https:\/\/en.wikipedia.org\/wiki\/Pyrazole<\/a>,
Pyrazoles – an overview | ScienceDirect Topics<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Journal of Chemical Information and Modeling published new progress about 1072945-88-0. 1072945-88-0 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic Acids,Boronic acid and ester,, name is 1-(3-Chlorophenyl)pyrazole-4-boronic acid, and the molecular formula is C9H8BClN2O2, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid<\/a>.<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[823,131],"tags":[716],"class_list":["post-11750","post","type-post","status-publish","format-standard","hentry","category-1072945-88-0","category-pyrazoles-derivatives","tag-m-w200-250"],"yoast_head":"\nLi, Yan's team published research in Journal of Chemical Information and Modeling in 56 | CAS: 1072945-88-0 | pyrazoles-derivatives<\/title>\n<meta name=\"description\" content=\"Li, Yan published the artcileAutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid, the publication is Journal of Chemical Information and Modeling (2016), 56(2), 435-453, database is CAplus and MEDLINE.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Li, Yan's team published research in Journal of Chemical Information and Modeling in 56 | CAS: 1072945-88-0 | pyrazoles-derivatives\" \/>\n<meta property=\"og:description\" content=\"Li, Yan published the artcileAutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid, the publication is Journal of Chemical Information and Modeling (2016), 56(2), 435-453, database is CAplus and MEDLINE.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750\" \/>\n<meta property=\"og:site_name\" content=\"pyrazoles-derivatives\" \/>\n<meta property=\"article:published_time\" content=\"2022-12-01T19:54:23+00:00\" \/>\n<meta name=\"author\" content=\"Jessica.F\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Jessica.F\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750\",\"name\":\"Li, Yan's team published research in Journal of Chemical Information and Modeling in 56 | CAS: 1072945-88-0 | pyrazoles-derivatives\",\"isPartOf\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\"},\"datePublished\":\"2022-12-01T19:54:23+00:00\",\"author\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1\"},\"description\":\"Li, Yan published the artcileAutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid, the publication is Journal of Chemical Information and Modeling (2016), 56(2), 435-453, database is CAplus and MEDLINE.\",\"breadcrumb\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11750#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.pyrazoles-derivatives.com\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Li, Yan’s team published research in Journal of Chemical Information and Modeling in 56 | CAS: 1072945-88-0\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/\",\"name\":\"pyrazoles-derivatives\",\"description\":\"Several pyrazole derivatives possess important pharmacological activities and they have been proved useful materials in drug research. 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