Screening algorithm, efficiency

This algorithm is readily extendable to three (or more) dimensions. The only computationally costly step is (iii.c), which is very rare if the grid has been chosen fine enough. The Modified Superbox Algorithm is not as efficient as the Screening Algorithm (6), but is very attractive for its generality and simplicity. 

Szarfman A, Machado SG, O Neill RT. Use of screening algorithms and computer systems to efficiently signal higher-than-expected combinations of drugs and events in the U.S. FDA s spontaneous reports database. Drug Saf 2002 25 381-92... 

Wang, L, Dietrich, A., Wrede, P. (2001) Efficient virtual screening algorithms for rapid lead identification and drug discovery. 2nd Joint Sheffield Conference on Chemoinfor-matics. 

The efficiency of the relativistic screening algorithm is very high, and the results which are summarized in Table 4 are surprising, and reflect a characteristic feature of DHF wavefunctions. After the first couple of iterations, the change in the density matrix due to the overlap of small-component functions is negligibly small, and such change is concentrated in the one-centre contributions. After about ten iterations, even this variation in the density matrix vanishes, and the computational labour is comparable to a non-relativistic calculation. 

The first task of the estimation procedure is to quickly and efficiently screen all possible sets of interaction parameters that could be used. For example if the Trebble-Bishnoi EoS were to be employed which can utilize up to four binary interaction parameters, the number of possible combinations that should be examined is 15. The implicit LS estimation procedure provides the most efficient means to determine the best set of interaction parameters. The best set is the one that results in the smallest value of the LS objective function after convergence of the minimization algorithm has been achieved. One should not readily accept a set that... 

In a more recent virtual screening study, Ballester et al. reported the successful identification of novel inhibitors of ary-lamine N-acetyltransferascs using the USR algorithm (87). A computational screening of 700 million molecular conformers was conducted very efficiently. A small number of the predicted hits were purchased and experimentally tested. An impressive hit rate of 40% has been achieved. The authors also showed the ability of USR to find biologically active compounds with different chemical structures (i.e., scaffold hopping), evidenced by... 

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