Structure-Based Predictions of Activity Cliffs
نویسندگان
چکیده
منابع مشابه
A Comparative Wind Investigation Using Mesoscale Numerical Predictions and Experimental Data at Aubrey Cliffs, Arizona
The purpose of this paper is to demonstrate the validity of mesoscale numerical weather prediction modeling near the complex terrain at Aubrey Cliffs, Arizona, and to investigate the influence of the outer domain size employed on the computational results. Mesoscale Modeling v5 (MM5) was implemented to produce numerical wind data that was compared with experimental wind data. The results obtain...
متن کاملActivity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
The impact activity cliffs have on drug discovery is double-edged. For instance, whereas medicinal chemists can take advantage of regions in chemical space rich in activity cliffs, QSAR practitioners need to escape from such regions. The influence of activity cliffs in medicinal chemistry applications is extensively documented. However, the 'dark side' of activity cliffs (i.e. their detrimental...
متن کاملWalking Atop the Cliffs
Despite a growing body of descriptive, theoretical and practical knowledge about Information Systems Development (ISD), large-scale information system development and implementation projects still fail in high numbers. The deeper causes of such failures are only partially understood. This study uses an action research approach in which prescriptions and recommendations drawn from research on an...
متن کاملOn the validity versus utility of activity landscapes: are all activity cliffs statistically significant?
BACKGROUND Most work on the topic of activity landscapes has focused on their quantitative description and visual representation, with the aim of aiding navigation of SAR. Recent developments have addressed applications such as quantifying the proportion of activity cliffs, investigating the predictive abilities of activity landscape methods and so on. However, all these publications have worke...
متن کاملPREDator - a new structure-based approach for cross-reactivity predictions
Ligandcentric virtual screening techniques employ in most cases three-dimensional Gaussians in order to define a molecule’s entire pharmacophoric properties (ideally of a co-crystallised ligand) [1] and have been applied successfully in many prospective and retrospective drug discovery campaign [2]. Here, the development of a new pharmacophoric binding site descriptor in the spirit of Cavbase [...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2015
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci500742b