Enhancing the effectivenes of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence

Binary fingerprints encoding the presence of 2D fragment substructures in molecules are extensively used for similarity-based virtual screening in the agrochemical and pharmaceutical industries. This paper describes two techniques for enhancing the effectiveness of screening: the use of a second-level search based on the nearest neighbours of the initial reference structure; and the use of weighted fingerprints encoding the frequency of occurrence, rather than just the mere presence, of substructures. Experiments using several databases for which both structural and bioactivity data are available demonstrate the effectiveness of these two approaches

Which are the greatest recent discoveries and the greatest future challenges in nutrition?

Background: Nutrition science aims to create new knowledge, but scientists rarely sit back to reflect on what nutrition research has achieved in recent decades. Methods: We report the outcome of a 1-day symposium at which the audience was asked to vote on the greatest discoveries in nutrition since 1976 and on the greatest challenges for the coming 30 years. Most of the 128 participants were Dutch scientists working in nutrition or related biomedical and public health fields. Candidate discoveries and challenges were nominated by five invited speakers and by members of the audience. Ballot forms were then prepared on which participants selected one discovery and one challenge. Results: A total of 15 discoveries and 14 challenges were nominated. The audience elected Folic acid prevents birth defects as the greatest discovery in nutrition science since 1976. Controlling obesity and insulin resistance through activity and diet was elected as the greatest challenge for the coming 30 years. This selection was probably biased by the interests and knowledge of the speakers and the audience. For the present review, we therefore added 12 discoveries from the period 1976 to 2006 that we judged worthy of consideration, but that had not been nominated at the meeting. Conclusions: The meeting did not represent an objective selection process, but it did demonstrate that the past 30 years have yielded major new discoveries in nutrition and health

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Opial’s inequality and its generalizations, extensions and discretizations play a fundamental role in the study of existence and uniqueness of initial and boundary value problems for ordinary and partial differential equations as well as difference equations. Over the years, Opial’s type integral inequalities have been receiving non-diminishing attention. In this article, we establish some new Opial’s type integral inequalities which in special cases yield some existing results of Rozanova, Agarwal-Pang, Pachpatte, Das and Agarwal-Sheng, and provide new and handy tools to qualitative as well as quantitative analysis of solutions to differential equations