ClogP/CMR

Nevertheless, Absolv gave us five additional parameters to work with. What is more, we used ALOGP, the predicted octanol/water partition coefficient also calculated by Absolv. We combined these descriptors with CLOGP, CMR and those from HYBOT. Forward step-wise regression gave Eq. (7) ... 

Panmala i legVc0,Rl a, R1 .R1 BIE1.2 BSai.lSiOt.l l.COOH >HM MFJ Clogp CMR MgVol BILUHCEdbF)... 

Figure 9 Plots of bootstrapped pseudo-regression coefficient confidence intervals against number of PLS components for the three variables ClogP, CMR and Px.

CLOGP, CMR VAX, UNIX workstation Daylight Chemical Information... 

Keseru [35] used literature data on 55 compounds to train a QSAR model based on a number of calculated descriptors. Five descriptors were used clogP, calculated molar refractivity (CMR), partial negative surface area, and the VolSurf W2 (polarizability) and D3 (hydrophobicity) descriptors. A model of acceptable quality was obtained (f = 0.94, SSE = 0.82) and tested on a 13 compound holdout set (r2 = 0.56, SSE = 0.98). An HQSAR model was then created that made use of 2D fragment fingerprints (threshold hERG IC50 = lpM). The best HQSAR model was validated on a holdout set of 13 compounds (f = 0.81, SSE = 0.67). 

The relationship between individual components appears to indicate that the first and second SaSA dimensions can be related to the first and third ALMOND dimensions, with an emphasis on the first component. The first SaSA component is dominated by size-related descriptors, e.g., the total number of heavy atoms, MW, CMR, and polarizability. These properties explain approximately 60% of the first ALMOND component, suggesting that large internode distances and high internode interaction energies dominate this component. The third ALMOND component has a weaker relationship (25%) to hydrophobicity descriptors such as CLOGP, ELogP, nonpolar surface area, and the number of nonpolar atoms [123]. Only the fourth ALMOND component appears to be related (under 25%) with hydrogen-bond-related, e.g., HYBOT descriptors, whereas the second, fifth, and sixth ALMOND... 

Used three descriptors ClogP, calculated molar refractivity (CMR), and the pKa of the most basic nitrogen, to identify hERG blockers within an in-house data set. 

TIMESTAMP 1 LOCAL NAME 5 LOOP 1 LOGPSTAR 1 CLOGP 1 CMR 1 MOLFORM 1 PKA... 

This is the program UDRIVE which provides access to CLOGP and CMR calculation algorithms, as well as the database routine THOR running on DEC VAX computers. See Software appendix for more details. 

The CLOGP and CMR modules of the Daylight system (see entry under database software) calculate log P by the Hansch and Leo fragment system, and molar refractivity by an atom contribution scheme. 

A parabolic dependence on hydrophobicity and molecular weight was noticed for the enzyme inhibitory activity in QSAR 10. K[ values used for deriving QSAR 10 were measured by inhibiting recombinant single-chain dimeric HIV protease. The same authors reported another statistically better QSAR model based on ClogP and the CMR term, however, C log P and CMR were highly collinear (r = 0.70). QSAR 11 reported for antiviral activity has less predic-... 

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