Titlebook: Recent Advances in QSAR Studies; Methods and Applicat Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin Book 2010 Springer Science+Business Med

小口啜飲

In Silico Approaches for Predicting Adme Propertiesailable only for “successful” drugs, i.e., those that reach the marketplace, and little supplementary information, such as that for drugs that have a poor pharmacokinetic profile, is available. The possibilities of using these methods and possible integration into toxicity prediction are explored.

stress-test

2542-4491 ew ideas about methodology and new areas of QSAR application.Recent Advances in QSAR Studies: Methods and Applications. presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part of this volume is handbook-esque and consists of a comprehensive review of QSAR m

orthodox

Microgram

The Use of Quantum Mechanics Derived Descriptors in Computational Toxicologylogy, specifically in (quantitative) structure–activity relationship models ((Q)SARs). The chapter includes a discussion of the mechanistic rationale for the need for such descriptors in terms of the underlying chemistry. Having established the mechanistic rationale for quantum mechanical descriptor

外向者

Molecular Descriptorstion encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties. Molecular descriptors are formally mathematical representations of a molecule obtained by a well-s

Defense

3D-QSAR – Applications, Recent Advances, and Limitationsthin drug design projects where no three-dimensional structure of the macromolecular target is available. The primary aim of these techniques is to establish a correlation of biological activities of a series of structurally and biologically characterized compounds with the spatial fingerprints of n

buoyant

Virtual Screening and Molecular Design Based on Hierarchical Qsar Technologyion to different QSAR/QSPR tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) of the QSAR paradigm by a series of enhanced models based on molecular structure description (in a specific order from 1D to 4D). Actually, it’s

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Corral

Chemical Category Formation and Read-Across for the Prediction of Toxicitytory toxicological decision making. The chapter outlines the Organisation for Economic Co-operation and Development (OECD) principles for the design of a chemical category. This section aims to give a flavour of the steps that need to be considered when forming a chemical category. This is followed

馬籠頭

QSAR in Chromatography: Quantitative Structure–Retention Relationships (QSRRs). Ideally these relationships should be described in reliable quantitative terms. To obtain statistically significant relationships, one needs relatively large series of property parameters. Chromatography is a unique method which can provide a great amount of quantitatively precise, reproducible, a