Drug-Design QSARs based on QTAIM Electron Localization/Delocalization Indices
نویسندگان
چکیده
منابع مشابه
Structure-based calculation of drug efficiency indices
MOTIVATION The efficiency indices (EI's) have been derived from the experimental binding affinities of drug candidates to macromolecules. These 'two-in-one' measures include information on both pharmacodynamics and pharmacokinetics of the candidate molecules. The time-consuming experimental measurement of binding affinities of extensive molecule libraries may become a bottle-neck of large scale...
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The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and integrated to calculate MDF members. The MDF method...
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در این رساله عملکرد یک موتور توربوپراپ که ملخ آن از نوع clark y 5868-r9 است در شرایط نقطه طرح (on- design) و خارج از نقطه طرح (off- design) مورد مطالعه قرار گرفته شده است. موتور توربوپراپ یکی از انواع موتور جت در تراست بالا و مصرف مخصوص سوخت پایین است که عدد ماخ پروازی آن هرگز از 8/. تجاوز نمی کند. دور موتور های توربوجت به حدی زیاداست که در صورت اتصال مستقیم به ملخ، سرعت نوک تیغه های ملخ به سرع...
15 صفحه اولProfessional rational drug and biological product design methods based on chemoinformatics as a novel science
Background: The use of new technologies in the field of drug discovery and development plays an important role in introducing new and effective drugs, optimizing the properties of existing drugs and, in general the development of various drug-dependent industries, as well as the general health of human, animal and plant communities. These methods provide new drugs at...
متن کاملStructure-Based Drug Design
Volume 1 • Issue 4 • 1000e111 J Pharmacovigilance ISSN: 2329-6887 JP, an open access journal In today’s world where life is fast-paced, public health is a big concern. With the tremendous ongoing development in the field of pharmaceutical drugs, people can find cure for a vast variety of diseases. These modern-day medicines have been proven to be more effective in treating, managing, controllin...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2014
ISSN: 2053-2733
DOI: 10.1107/s205327331409024x