Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
نویسندگان
چکیده
منابع مشابه
On 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 کاملEditorial: Anaesthesia and Genetics: Still, the Uncharted Territories!!
Submit Manuscript | http://medcraveonline.com These variants in the human genome result in variations in terms of various biologically active molecules, which play a major role in how an individual allows the drugs to behave, both in terms of pharmacokinetics and pharmacodynamics [2]. So by corollary these variations contribute to an individual’s sensitivity and response to a variety of drugs u...
متن کاملIntrinsic map dynamics exploration for uncharted effective free-energy landscapes.
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The...
متن کاملExploring Activity Features in Predicting Social Network Evolution
In this paper, we present a novel approach to incorporate the activity features in measuring the influence of member activities on the social network evolution. Conventional methods analyze social networks and make predictions based on all cumulative members and activities. However, since inactive members do not contribute to the network growth, including them in analysis can lead to less accur...
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 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: 2012
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci300047k