作者: 防止 時(shí)間: 2025-3-21 20:45
Chemoinformatics and Library Designerve as an invitation to readers for more in-depth exploration of the field. The topics covered in this chapter are chemical representation, chemical data and data mining, molecular descriptors, chemical space and dimension reduction, quantitative structure–activity relationship, similarity, diversi作者: ELUC 時(shí)間: 2025-3-22 02:02
Molecular Library Design Using Multi-Objective Optimization Methods for the purposes of drug discovery. Contrary to initial expectations, the increase in screening library size, typically combined with an emphasis on compound structural diversity, did not result in a comparable increase in the number of promising hits found. In an effort to improve the likelihood o作者: 懶鬼才會(huì)衰弱 時(shí)間: 2025-3-22 06:21 作者: 雜色 時(shí)間: 2025-3-22 10:46
Application of Free–Wilson Selectivity Analysis for Combinatorial Library Designutational approach for generating virtual libraries. The Free–Wilson methodology was applied to extract rules from two data sets containing compounds which were screened against either kinase or PDE gene family panels. The rules were used to make predictions for all compounds enumerated from their r作者: Heterodoxy 時(shí)間: 2025-3-22 16:45
Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Designld be achieved through rational selection of reagents used in combinatorial library synthesis. However, with a rapid advent of parallel synthesis methods and availability of millions of compounds synthesized by many vendors, it may be more efficient to design targeted libraries by means of virtual s作者: Heterodoxy 時(shí)間: 2025-3-22 18:44
Combinatorial Library Design from Reagent Pharmacophore Fingerprintsased emphasis on targeted lead generation libraries and focussed screening libraries in the pharmaceutical industry has driven a surge in computational methods to explore molecular frameworks to establish new chemical equity. In this chapter we describe a complementary technique in the library desig作者: organic-matrix 時(shí)間: 2025-3-22 22:48 作者: 陳腐的人 時(shí)間: 2025-3-23 01:59 作者: cacophony 時(shí)間: 2025-3-23 09:03 作者: rheumatology 時(shí)間: 2025-3-23 09:45
Design of Screening Collections for Successful Fragment-Based Lead Discoveryssful fragment collection, several factors must be considered, including collection size, property filters, hit follow-up considerations, and screening methods. In this chapter, we will discuss each factor and how it was applied to the design and assembly of one or more fragment collections in a maj作者: encomiast 時(shí)間: 2025-3-23 15:24
Fragment-Based Drug Designs ago and has been steadily gaining in popularity and utility. Its origin lies on the fact that the coverage of chemical space and the binding efficiency of hits are directly related to the size of the compounds screened. Nevertheless, FBDD still faces challenges, among them developing fragment scre作者: Panther 時(shí)間: 2025-3-23 20:17 作者: blackout 時(shí)間: 2025-3-24 02:01
The Design, Annotation, and Application of a Kinase-Targeted Libraryd our design retrospectively using recent, high-throughput screening data and found significant enrichment of kinase inhibitor hits while retaining majority of the active kinase inhibitor series. To further assist kinase projects in triaging KTL screen hits, we also developed a methodology to system作者: headlong 時(shí)間: 2025-3-24 03:18
Structure-Based Library Design in Efficient Discovery of Novel Inhibitorsng, and post-docking pose filtering, in addition to the considerations of chemistry synthesis. Validation criteria for a successful design include an X-ray co-crystal complex structure, in vitro biological data, and the number of compounds to be made, and these are addressed in this chapter as well.作者: 使成波狀 時(shí)間: 2025-3-24 08:33
Design of Screening Collections for Successful Fragment-Based Lead Discoveryor pharmaceutical company setting. We will also present examples and statistics of screening results from such collections and how subsequent collections can be improved. Lastly, we will provide a summary comparison of selected fragment collections from literature.作者: Noisome 時(shí)間: 2025-3-24 11:19
Lecture Notes in Electrical Engineerings of this algorithm quantifies the trade-off between the error due to truncation and computational effort. Results applied on test datasets corroborate the analysis and show improvement by factors as large as ten or more depending on the datasets.作者: Essential 時(shí)間: 2025-3-24 16:07 作者: 煉油廠 時(shí)間: 2025-3-24 22:09 作者: 無力更進(jìn) 時(shí)間: 2025-3-25 02:41 作者: 失眠癥 時(shí)間: 2025-3-25 06:31
Book 2011rovide the kind of meticulous description and implementation advice that is crucial for getting optimal results.Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.作者: CARE 時(shí)間: 2025-3-25 08:25
Lecture Notes in Electrical Engineeringein target using the QSAR models. Such selectivity profiles were used together with protein structural information from X-ray data to provide a better understanding of the subtle selectivity relationships between kinase and PDE family members.作者: elastic 時(shí)間: 2025-3-25 12:57 作者: Digitalis 時(shí)間: 2025-3-25 17:45
Application of Free–Wilson Selectivity Analysis for Combinatorial Library Designein target using the QSAR models. Such selectivity profiles were used together with protein structural information from X-ray data to provide a better understanding of the subtle selectivity relationships between kinase and PDE family members.作者: osteoclasts 時(shí)間: 2025-3-25 23:29 作者: 使殘廢 時(shí)間: 2025-3-26 02:20 作者: Orthodontics 時(shí)間: 2025-3-26 05:43
https://doi.org/10.1007/978-981-33-6546-9ng, and post-docking pose filtering, in addition to the considerations of chemistry synthesis. Validation criteria for a successful design include an X-ray co-crystal complex structure, in vitro biological data, and the number of compounds to be made, and these are addressed in this chapter as well.作者: DAUNT 時(shí)間: 2025-3-26 08:32 作者: 即席演說 時(shí)間: 2025-3-26 12:46
1064-3745 tioners featuring their tips for successful implementation oChemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research.In Chemical Library Design, experts in the fie作者: lethargy 時(shí)間: 2025-3-26 18:18 作者: 無所不知 時(shí)間: 2025-3-26 23:41 作者: frenzy 時(shí)間: 2025-3-27 02:22 作者: 感染 時(shí)間: 2025-3-27 07:20
The Design, Annotation, and Application of a Kinase-Targeted Libraryjority of the active kinase inhibitor series. To further assist kinase projects in triaging KTL screen hits, we also developed a methodology to systematically annotate known kinase inhibitors in the KTL with regard to their binding modes.作者: 粗俗人 時(shí)間: 2025-3-27 12:29 作者: Suppository 時(shí)間: 2025-3-27 15:30 作者: CLEFT 時(shí)間: 2025-3-27 20:24
Docking Methods for Structure-Based Library Design to the docking technique and explain the methodology behind several docking-based library design methods. This chapter also aims to guide the novice computational practitioner by laying out the general steps involved for such an exercise. Selected successful case studies conclude this chapter.作者: inhumane 時(shí)間: 2025-3-27 22:13
Structure-Based and Property-Compliant Library Design of 11β-HSD1 Adamantyl Amide Inhibitorsing our proprietary PGVL (Pfizer Global Virtual Library) Hub is discussed in conjunction with the structure-based component of the library design using our in-house docking tool AGDOCK. The docking simulations were based on a piecewise linear potential energy function in combination with an efficien作者: 迅速飛過 時(shí)間: 2025-3-28 04:21 作者: 責(zé)怪 時(shí)間: 2025-3-28 08:55 作者: accrete 時(shí)間: 2025-3-28 12:05
https://doi.org/10.1007/978-981-97-4182-3ples of successful applications of both approaches for virtual screening to illustrate their utility. We suggest that the expert use of both QSAR and pharmacophore models, either independently or in combination, enables users to achieve targeted libraries enriched with experimentally confirmed hit c作者: emulsify 時(shí)間: 2025-3-28 18:17
Liang Zhang,Tao Song,Hao Ding,Honghao Liu to the docking technique and explain the methodology behind several docking-based library design methods. This chapter also aims to guide the novice computational practitioner by laying out the general steps involved for such an exercise. Selected successful case studies conclude this chapter.作者: apropos 時(shí)間: 2025-3-28 21:49
Qianqian Wang,Anyu Wang,Xuefong Li,Shuren Liing our proprietary PGVL (Pfizer Global Virtual Library) Hub is discussed in conjunction with the structure-based component of the library design using our in-house docking tool AGDOCK. The docking simulations were based on a piecewise linear potential energy function in combination with an efficien作者: foppish 時(shí)間: 2025-3-28 23:04
A converse of the Kuiper-Kuo theorem,ssemble the incoming search query molecule into a set of reactants and then uses reactant-level similarities into actual available starting materials to focus on a much smaller sub-region of the full virtual library compound space. This sub-region is then explicitly enumerated and searched via a sta作者: deficiency 時(shí)間: 2025-3-29 06:32
1064-3745 tting optimal results.Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.978-1-4939-6154-2978-1-60761-931-4Series ISSN 1064-3745 Series E-ISSN 1940-6029 作者: 闖入 時(shí)間: 2025-3-29 08:04 作者: transdermal 時(shí)間: 2025-3-29 14:06 作者: conquer 時(shí)間: 2025-3-29 17:19 作者: exquisite 時(shí)間: 2025-3-29 20:22 作者: dearth 時(shí)間: 2025-3-30 00:00
Lecture Notes in Electrical Engineeringutational approach for generating virtual libraries. The Free–Wilson methodology was applied to extract rules from two data sets containing compounds which were screened against either kinase or PDE gene family panels. The rules were used to make predictions for all compounds enumerated from their r作者: meretricious 時(shí)間: 2025-3-30 04:47 作者: 模范 時(shí)間: 2025-3-30 09:01
https://doi.org/10.1007/978-981-97-4182-3ased emphasis on targeted lead generation libraries and focussed screening libraries in the pharmaceutical industry has driven a surge in computational methods to explore molecular frameworks to establish new chemical equity. In this chapter we describe a complementary technique in the library desig作者: Acetaminophen 時(shí)間: 2025-3-30 16:03
Liang Zhang,Tao Song,Hao Ding,Honghao Liuunds. However, spiraling research and development costs and unimpressive success rates have driven the development of more rational, efficient, and cost-effective methods. With the increasing availability of protein structural information, advancement in computational algorithms, and faster computin作者: Immobilize 時(shí)間: 2025-3-30 18:19
