ACD/LogP

ACD/LogP Advanced Chemistry Development http //www.acdlabs.com... 

The careful analysis of fragmental (/ and aliphatic interaction (aliph-F.jit) increments [54] is a strong point of ACD/LogP. Fragmental increments are represented as a sum of smaller (atomic and bond) increments and aliphatic interactions as a product of Hammett-type constants (F,j = These secondary relahons... 

KOWWIN CLOCP ACD/LogP AB/LogP ALOCP98 XLOCP... 

Petrauskas, A. A., Kolovanov, E. A. Neural nets versus fragments SciLogP ULTRA versus ACD/LogP. In 13th Eur. Symp. on Quantitative Structure-Activity Relationships, Dtisseldorf, 2000, abstr. book p. 84. 

Walker, M. J. Training ACD/LogP with experimental data. QSAR Comb. Sci. 2004, 23, 515-520. 

Of the many listed by Mannhold, three programs, differing significantly in methodology, were chosen for comparison of performance KOWWIN, ACD/LogP, and CLOGP. As Table... 

For users who prefer to draw in new structures, the later versions of Chem Draw will deliver a SMILES notation which can be used via cut and paste commands, and ISIS Draw delivers a MOLfile which can be automatically converted to a SMILES file. ACD / LogP uses a proprietary drawing program, MolDraw, which is easy to learn and use. Entry by name in ACD is accomplished via a Dictionary with about 48,000 entries. Drawn structures can be saved to a file, but in version beta 0.9 of ACD/LogP there is no method of batch entry from either SMILES files or MDL MOLfiles. 

Other kinds of tautomerism are not so obvious, and the ability of the ACD / LogP program to call attention to them may make it quite valuable. Camptothecin, as Figure 5.8 shows, provides such an example. 

Structure A is the one depicted in Merck and the one stored in the ACD dictionary but labeled as minor form when a log P calculation is made. The ACD/LogP calculations for A and B are +1.55 and +2.04, respectively. Two measured values have been reported, 1.74 and 1.85. KOWWIN and CLOGP calculate structure B very nearly the same (1.29 and 1.22), but both see structure A as considerably more hydrophilic (-0.15 and +0.60). 

Osterberg, T. and Norinder, U., Prediction of drug transport processes using simple parameters and PLS statistics the use of ACD/LogP and ACD/ChemSketch descriptors, Em J. Pharm. Sci., 12, 327-337, 2001. 

Petrauskas AA, Kolovanov EA. ACD/logP method description. Perspect Drug... 

Walker MJ. Training ACD/logP with experimental data. QSAR Combin Sci 2004 23 515-20. 

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