scholarly journals SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

2020 ◽  
Vol 7 (1) ◽  
Author(s):  
Hitesh Patel ◽  
Wolf-Dietrich Ihlenfeldt ◽  
Philip N. Judson ◽  
Yurii S. Moroz ◽  
Yuri Pevzner ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Expert System ◽  
Chemical Synthesis ◽  
Programming Languages ◽  
In Silico ◽  
Expert Knowledge ◽  
Scoring Systems ◽  
Building Blocks ◽  
Single Step ◽  
System Type

Abstract We have made available a database of over 1 billion compounds predicted to be easily synthesizable, called Synthetically Accessible Virtual Inventory (SAVI). They have been created by a set of transforms based on an adaptation and extension of the CHMTRN/PATRAN programming languages describing chemical synthesis expert knowledge, which originally stem from the LHASA project. The chemoinformatics toolkit CACTVS was used to apply a total of 53 transforms to about 150,000 readily available building blocks (enamine.net). Only single-step, two-reactant syntheses were calculated for this database even though the technology can execute multi-step reactions. The possibility to incorporate scoring systems in CHMTRN allowed us to subdivide the database of 1.75 billion compounds in sets according to their predicted synthesizability, with the most-synthesizable class comprising 1.09 billion synthetic products. Properties calculated for all SAVI products show that the database should be well-suited for drug discovery. It is being made publicly available for free download from https://doi.org/10.35115/37n9-5738.

scholarly journals Synthetically Accessible Virtual Inventory (SAVI)

2020 ◽  
Author(s):  
Hitesh Patel ◽  
Wolf Ihlenfeldt ◽  
Philip Judson ◽  
Yurii S. Moroz ◽  
Yuri Pevzner ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Chemical Synthesis ◽  
Programming Languages ◽  
Expert Knowledge ◽  
Scoring Systems ◽  
Building Blocks ◽  
Single Step

We have made available a database of over 1 billion compounds predicted to be easily synthesizable. They have been created by a set of transforms based on an adaptation and extension of the CHMTRN/PATRAN programming languages describing chemical synthesis expert knowledge, which originally stem from the LHASA project. The chemoinformatics toolkit CACTVS was used to apply a total of 53 transforms to about 150,000 readily available building blocks (enamine.net). Only single-step, two-reactant syntheses were calculated for this database even though the technology can execute multi-step reactions. The possibility to incorporate scoring systems in CHMTRN allowed us to subdivide the database of 1.75 billion compounds in sets according to their predicted synthesizability, with the most-synthesizable class comprising 1.09 billion synthetic products. Properties calculated for all SAVI products show that the database should be well-suited for drug discovery. It is being made publicly available for free download from https://cactus.nci.nih.gov/download/savi_download/.

scholarly journals Synthetically Accessible Virtual Inventory (SAVI)

2020 ◽  
Author(s):  
Hitesh Patel ◽  
Wolf Ihlenfeldt ◽  
Philip Judson ◽  
Yurii S. Moroz ◽  
Yuri Pevzner ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Chemical Synthesis ◽  
Programming Languages ◽  
Expert Knowledge ◽  
Scoring Systems ◽  
Building Blocks ◽  
Single Step

We have made available a database of over 1 billion compounds predicted to be easily synthesizable. They have been created by a set of transforms based on an adaptation and extension of the CHMTRN/PATRAN programming languages describing chemical synthesis expert knowledge, which originally stem from the LHASA project. The chemoinformatics toolkit CACTVS was used to apply a total of 53 transforms to about 150,000 readily available building blocks (enamine.net). Only single-step, two-reactant syntheses were calculated for this database even though the technology can execute multi-step reactions. The possibility to incorporate scoring systems in CHMTRN allowed us to subdivide the database of 1.75 billion compounds in sets according to their predicted synthesizability, with the most-synthesizable class comprising 1.09 billion synthetic products. Properties calculated for all SAVI products show that the database should be well-suited for drug discovery. It is being made publicly available for free download from https://cactus.nci.nih.gov/download/savi_download/.

scholarly journals APLIKASI WEB SISTEM PAKAR UNTUK DIAGNOSIS PENYAKIT GIZI

2018 ◽  
Vol 2 (1) ◽  
pp. 1-11
Author(s):  
Clara Hetty Primasari
Keyword(s):  
Developing Countries ◽  
Expert System ◽  
Programming Languages ◽  
Expert Knowledge ◽  
The Body ◽  
World Health ◽  
Technological Advances ◽  
Single Side ◽  
Good Nutrition ◽  
Health Organization

Nutrition is a very important component of the body to support and maintain the body functions. Unfortunately in poor and developing countries, nutritional problems, especially, lack of nutritious food intake are still the main issues. The cause is due to lack of knowledge and concern for the importance of nutritious foods. The World Health Organization (WHO) estimates that 175 million children in developing countries are malnourished by weight data by age. According to WHO, children with malnutrition risk 5-20 times greater deaths than children with good nutrition. Technological advances in IT have brought great impact to our lives. There is not a single side of our life that cannot be helped by information technology. Given the problem of malnutrition that occurs in the midst of a burgeoning world of technology, the author intends to take advantage of technology on the issue. This study aims to build an expert system to diagnose diseases caused by nutritional problems using the Certainty Factor method. The expert system has a component called an inference engine that contains the mechanism of thinking and reasoning function of the system used by an expert. This expert system will be built for use in web platforms with C# programming languages. It would be useful if an expert's expertise can be translated and modeled into a web-based system so that the system can be used anytime and anywhere and can represent expert knowledge and judgment.

scholarly journals Reactive Programming with the Interpreter pattern, automated parsers.

2019 ◽  
Author(s):  
Anil Kumar Bheemaiah
Keyword(s):  
Expert System ◽  
Ubiquitous Computing ◽  
Programming Languages ◽  
Case Studies ◽  
Expert Knowledge ◽  
Medical Community ◽  
Unified Framework ◽  
Natural Languages ◽  
Specialist Practice ◽  
Reactive Programming

Reactive programming was popularized by Netflix, with a need for quick stream based processing, for a unified framework of event programming, with JavaX and the introduction of Beans for events and streams, a broad spectrum of applications for data driven, enterprise architectures, in the context of SaaS for a framework for many applications from ubiquitous computing to IIoT are described.This paper is on the formal automation of parsing in the three world scenario of CAS, OOPS and NLP, with a broad definition of algebras, programming languages and natural languages, for stream based event parsing.Keywords: CAS, OOPS, NLP, IIOT, ubiquitous computing, RxJava, Netflix, reactive ComputingWhat:The interpreter design pattern is embedded in RxJava and RxJS to enable the parsing of arbitrary text files. We illustrate this with a SaaS based CDSS and Expert system, with the interpreter for parsing and automated persistence of Case Studies.How:We use an integrated SaaS based expert system using AWS for persistence and text mining. Pre processing is done by a RxJS based client web worker for pre-processing and parsing of case studies and persistence on AWS with Taskoids for rule creation and persistence. Why:The MetaECHO, of the University Of New Mexico is a knowledge democratization movement, to make available specialist practice based expert knowledge through online knowledge sharing and training. In an attempt to make specialist practice available through expert system based CDSS systems, Vayu Vaidya, a research organization, based in Seattle, WA, USA, and HIHT Dehradun, India, is in the process of creating AWS based expert systems to persist all the case studies, presented through the TeleECHO and MetaECHO program.So What:The expert system, with a conversational UI interface to a CDSS system, would make specialist knowledge available 24/7 to the medical community, coupled with the preventive medicine based risk evaluation and medical infotainment information available through Amazon Alexa and IFDB.

Sistem Pakar Mendeteksi Penyakit Tanaman Kelapa Sawit Menggunakan Metode Forward Chaining

2019 ◽  
Vol 1 ◽  
pp. 444
Author(s):  
Dimas Satria ◽  
Poningsih Poningsih ◽  
Widodo Saputra
Keyword(s):  
Expert System ◽  
Programming Languages ◽  
Palm Oil ◽  
Oil Palm ◽  
Oil Production ◽  
Plant Diseases ◽  
Accurate Information ◽  
Forward Chaining ◽  
Web Programming ◽  
Level Of Confidence

The purpose of this paper is to create an expert system to detect oil palm plant diseases in order to help farmers / companies in providing accurate information about the diseases of oil palm plants and how to overcome them and to help reduce the risk of decreasing palm oil production. This system is designed to mimic the expertise of an expert who is able to detect diseases that attack oil palm plants. The method used is forward chaining that is starting from a set of data and proving a fact by describing the level of confidence and uncertainty found in a hypothesis. The results of this study are to diagnose diseases of oil palm plants and their computerization using web programming languages.

Development of Strategies for Glycopeptide Synthesis: An Overview on the Glycosidic Linkage

2020 ◽  
Vol 24 (21) ◽  
pp. 2475-2497
Author(s):  
Andrea Verónica Rodríguez-Mayor ◽  
German Jesid Peralta-Camacho ◽  
Karen Johanna Cárdenas-Martínez ◽  
Javier Eduardo García-Castañeda
Keyword(s):  
Chemical Synthesis ◽  
Solid Phase ◽  
Building Blocks ◽  
Heterogeneous Environments ◽  
Phase Synthesis ◽  
Low Concentrations ◽  
Biological Sources ◽  
Synthetic Routes ◽  
The Impact ◽  
Potential Use

Glycoproteins and glycopeptides are an interesting focus of research, because of their potential use as therapeutic agents, since they are related to carbohydrate-carbohydrate, carbohydrate-protein, and carbohydrate-lipid interactions, which are commonly involved in biological processes. It has been established that natural glycoconjugates could be an important source of templates for the design and development of molecules with therapeutic applications. However, isolating large quantities of glycoconjugates from biological sources with the required purity is extremely complex, because these molecules are found in heterogeneous environments and in very low concentrations. As an alternative to solving this problem, the chemical synthesis of glycoconjugates has been developed. In this context, several methods for the synthesis of glycopeptides in solution and/or solid-phase have been reported. In most of these methods, glycosylated amino acid derivatives are used as building blocks for both solution and solid-phase synthesis. The synthetic viability of glycoconjugates is a critical parameter for allowing their use as drugs to mitigate the impact of microbial resistance and/or cancer. However, the chemical synthesis of glycoconjugates is a challenge, because these molecules possess multiple reaction sites and have a very specific stereochemistry. Therefore, it is necessary to design and implement synthetic routes, which may involve various protection schemes but can be stereoselective, environmentally friendly, and high-yielding. This review focuses on glycopeptide synthesis by recapitulating the progress made over the last 15 years.

Trying to Professionalize Expert Knowledge (Part I): The Short Life of the Municipal Administration Service, 1926-1933

Public Voices ◽  
2017 ◽  
Vol 15 (1) ◽  
pp. 9 ◽  
Author(s):  
Mordecai Lee
Keyword(s):  
Best Practices ◽  
Public Administration ◽  
Expert Knowledge ◽  
Building Blocks ◽  
Early History ◽  
Short Life ◽  
Organizational History ◽  
Municipal Administration ◽  
History Of ◽  
Wide Dissemination

One of the building blocks of the professionalization of American public administration was the recognition of the need for expert knowledge and the wide dissemination of that information to practitioners. Municipal civil servants could adopt and adapt these best practices in their localities. Such was the purpose of the Municipal Administration Service (1926-1933), initially founded by the National Municipal League and funded by the Rockefeller philanthropies. This article is an organizational history of the Service. It presents the life cycle of the agency, including its operations, funding, problems, and the behind-the-scenes public administration politics which led to its demise. In all, the Municipal Administration Service captures the early history of American public administration, its attempt to demonstrate that it was a full-fledged profession with recognized experts and managerial advice that ultimately proved unable to perpetuate itself.

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