Computational assessment

Balakin KV, Ivanenkov YA, Savchuk NP, Ivashchenko AA, Ekins S. Comprehensive computational assessment of ADME properties using mapping techniques. Curr Drug Discov Technol 2005 2 99-113. 

Because of the computer-adaptive nature of the exam, you must answer each question as it appears on the screen. As you answer each question, the computer assesses your answer and then presents you with your next question, either a more difficult or an easier one, depending on whether you correctly answered the last one. That means you cannot go back to a previous question. You must answer each question as it is presented. 

Mowat, F.S. and Bundy, J.G. (2002) Experimental and mathematical/computational assessment of the acute toxicity of chemical mixtures from the Microtox assay, Advances in Environmental Research 6(4), 547-558. 

Kim, M-H., et al. (2008), Computational Assessment of the Vessel Cooling Design Options for a VHTR , Trans. Korean Nuc. Soc. Autumn Mtg., Pyeongchang, Korea, 30-31 October. 

Chubb, J.N., Practical and computer assessments of ignition hazards during tank washing and during wave action in part-ballasted OBO cargo tanks, J. Electrostatics, 1, No. 1, Febru-ary 1975. 

Key challenges that still remain in the computational assessment of risk for therapeutics are (1) the formidable task of predicting adverse outcomes of... 

Savchuk, N.P., Ivaschenko, A.A., and Ekins, S. (2005) Comprehensive computational assessment of ADME... 

The enthalpies of formation of several gaseous and soHd sulfur cations were experimentally determined or computationally assessed. Table 1 summarizes the currently established best values. 

As device dimensions continue to shrink, pattern resolution becomes of critical importance. In this regard, the use of radiation sources with maximized output in the mid-UV region (300-350 nm) would permit increased resolution if an appropriate resist could be utilized. In this regard, commercial resist formulations function inefficiently in this region for a variety of reasons. Accordingly, we have used semiemipirical quantum mechanical techniques to calculate the electronic absorption spectra of two of the most commonly employed chromophores and to computationally assess the effect of a variety of substituents. The results of these calculations have been used to drive a synthetic program designed to produce an efficient sensitizer for use in the mid-UV. 

Since most of these materials are described only in the patent literature unaccompanied by pertinent UV-visible spectral data, it was not possible to survey the effect of substituents on the absorption spectra of the basic chromophores in order to predict a priori what substituents (types and position) might generate sensitizers suitable for use in the mid-UV region. In light of this, we decided to calculate the theoretical electronic absorption spectra of 1 and 2 and to computationally assess the effect of a variety of substituents. We describe here the results of these studies and the use of the theoretical predictions to drive a synthetic program designed to produce viable mid-UV sensitizers. 

QCS QSAR and Combinatorial Science (2008) 27 1-132 (Special Issue on Computational Assessment of Toxicity and Environmental Fate)... 

Chandra, S., Rajamannan, N.M., Sucosky, P. Computational assessment of bicuspid aortic valve wall-shear stress implications for calcific aortic valve disease. Biomech. Model. Mechanohiol. 11(7), 1085-1096 (2012)... 

Computational assessment of the likelihoods of occurrence and the relative stabilities of polymorphs is not necessarily more effective than the experimental approach. Whilst great advances have been made in the field of ab initio crystal structure prediction (CSP), as documented in five international blind tests spanning the years 1999-2010 [5], it is still not routinely possible to predict whether a molecule is likely to be polymorphic or to confirm whether the most thermodynamically stable structure has been found experimentally, especially for molecules of the complexity of a typical drug. It is possible to compute the polymorph landscape for a specific flexible molecule, but the calculations require considerable expertise, and the timescales and computing resources can render CSP impractical for application to even a limited portfolio of candidate APIs. 

K.M.N. Burgess, D.L. Bry ce. On the crystal structure of the vaterite polymorph of CaCos a calcium-43 sohd-state NMR and computational assessment, Sohd State Nucl. Magn. Reson. 65 (2015) 75-83. 

As an example of the computational screening/design work we mention an early paper by Ma et al. where a large series of meso-substituted porphyrins was computationally assessed based on their HOMO-LUMO gap, nature of the frontier molecular orbitals, and simulation, by TDDFT, of their spectral properties. A survey of the investigated systems and the main results in terms of modulation of the energy levels and HOMO-LUMO gap are reported in Fig. 6. As can be seen,... 

Based on our experience with computer assessment, we feel that adhering to the following recommendations is of particular importance for a rational and efficient qualification ... 

Seres, B., Fordos, E., Ungvari, N., Ungvary, F. and Kegl, T. (2007) The mechanism of ketene formation from carbon monoxide and diazomethane a computational assessment. Journal of the Chemical Society, Chemical Communications, submitted. 

Schoneboom JC et al (2003) Computational assessment of the electronic structure of l-azacyclohexa-2,3,5-triene (3 delta(2)-lH-pyridine) and its benzo derivative (3 delta(2)-IH-quinoline) as well as generation and interception of l-methyl-3 delta(2)-lH-quinoline. Chem-Eur J 9 4641 649... 

Engels B et al (2002) Cycloallenes. Part 17. Computational assessment of the electronic structures of cyclohexa-l,2,4-triene, l-oxacyclohexa-2,3,5-triene (3 delta(2)-pyran), their benzo derivatives, and cyclohexa-1,2-diene. An experimental approach to 3 delta(2)-pyran. J Am Chem Soc 124 287-297... 

Rawlinson JJ, Furman BD, Li S, Wright TM, Bartel DL. Retrieval, experimental, and computational assessment of the performance of total knee replacements. J Orthop Res 2006 24(7) 1384-94. 

Figure 2.14 Triazolones and oxadiazoles suggested for computational assessment.

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