Algorithms push forward the application of MALDI-TOF mass fingerprinting in rapid precise diagnosis
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The most basic form of the max-sum dispersion problem (MSD) is as follows: given n points in R^q and an integer k, select a set of k points such that the sum of the pairwise distances within the set is maximal. This is a prominent diversity problem, with w ...
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The Diels-Alder reaction is one of the most powerful, well-established, and versatile reactions in organic chemistry; however, its application in certain settings remains a challenge as a result of functional group incompatibility. In this review, we exami ...
The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling fram ...
The joint consideration of big data and analytics is a relatively recent development, particularly, within the domain of Management of Information Systems (MIS). In recent years there is a dramatic increment of the data produced by digital devices and syst ...
A new in silica approach allowing to compute HPLC-UV response coefficients using Time Dependent-Density Functional Theory (TD-DFT) is here reported. Based on the use of a non linear least squares with bound restricted algorithm, this model exploits theoret ...
GPS devices allow recording the movement track of the moving object they are attached to. This data typically consists of a stream of spatio-temporal (x,y,t) points. For application purposes the stream is transformed into finite subsequences called {\em tr ...
Building a personalized model to describe the drug concentration inside the human body for each patient is highly important to the clinical practice and demanding to the modeling tools. Instead of using traditional explicit methods, in this paper we propos ...