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Download PDF by R. CarbA?-Dorca, P.G. Mezey: Advances in Molecular Similarity, Volume 1 (Advances in

By R. CarbA?-Dorca, P.G. Mezey

ISBN-10: 0080552714

ISBN-13: 9780080552712

ISBN-10: 0762301317

ISBN-13: 9780762301317

The purpose of this article is to supply studies and monographs on issues concerning molecular similarity, starting from the elemental actual houses underlying molecular behaviour to functions in industrially vital fields similar to pharmaceutical drug layout and molecular engineering. The editors desire that this sequence will motivate new rules and ways, support to systematize the quickly gathering new chemical info, and make chemistry larger understood and higher utilized.

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Advances in Molecular Similarity, Volume 1 (Advances in - download pdf or read online

The purpose of this article is to supply stories and monographs on subject matters regarding molecular similarity, starting from the basic actual houses underlying molecular behaviour to functions in industrially vital fields resembling pharmaceutical drug layout and molecular engineering. The editors desire that this sequence will motivate new principles and ways, aid to systematize the quickly gathering new chemical info, and make chemistry larger understood and higher utilized.

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Extra resources for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)

Example text

Two examples of QMSM maps are presented here. Fully optimized geometries for each studied molecule have been obtained using the AMPAC program with the AMI methodology. QMSM grids of overlap-like measures have been calculated within the ASA approach, taking a ns-STO function per period in each atom. 4 au. 1 au have been added in the regions near the heavy atoms. In thefirstexample, a chlorine atom has been used to map the 1,2-dichloro-benzene molecule. Figure 1 shows four maps made in this way. Figure la shows the similarity surface in the plane defined by the benzene ring.

TaWe 10. Computed and Experimental Values for the Activity of the Baker Triazines Training Set Moi Numbers Exp. 43 25 Regression Model Statistical Parameters: /? 890 Note: 'Sec Ref. 80. Calc. 787 Quantum Molecular Similarity Measures 39 Table 11. Calculated and Experimental Values for the Activity of the Baker Triazines in the Predictive Set Mol. Numbers 7 14 18 20 Exp. Activities^ Calc. 92 Note: "See Ref. 80. IX. CONCLUSIONS QMSM has been described as a tool for comparing molecular structures.

Continued) 1 16 CARB6-DORCA, BESALU, AMAT, and FRADERA where the integration has been performed over the electron position r. In this way, the QMSM Zj^ will depend on the atom position R. Two examples of QMSM maps are presented here. Fully optimized geometries for each studied molecule have been obtained using the AMPAC program with the AMI methodology. QMSM grids of overlap-like measures have been calculated within the ASA approach, taking a ns-STO function per period in each atom. 4 au. 1 au have been added in the regions near the heavy atoms.

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Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) by R. CarbA?-Dorca, P.G. Mezey


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