摘要:

AbstractStatistical design in principal properties based on D‐optimality criteria are particularly appropriate for selecting the most informative molecules to be synthesized and tested in the framework of QSAR studies. Selection by D‐optimal designs are better than those based on fractional factorial designs since they allow one to reduce the number of required structures, to reduce polysubstitution, to exclude molecules too difficult to synthesize and to include molecules already available and/or tes

ISSN:0931-8771    

DOI:10.1002/qsar.19930120302

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractA method of describing hydrophobic interactions directly from 3D structures in 3D Quantitative structure‐activity relationships (QSAR) has been investigated. Molecular fields calculated with a H2O probe and the GRID force field using a comparative molecular field analysis (CoMFA) approach yield excellent correlations with significant cross‐validation. The results indicate that the CoMFA approach of describing hydrophobic interactions using a H2O probe is an excellent methodology for describing the corresponding effects in 3D QSAR stud

ISSN:0931-8771    

DOI:10.1002/qsar.19930120303

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractA comparison is made between classical QSAR approaches using multivariate linear regression analysis and molecular similarity analysis (MSA) using inhibitors of dihydrofolate reductase (DHFR). A wide variety of descriptors derived directly from molecular structure are examined with both QSAR and MSA approaches. Three separate measures of molecular similarity are examined to determine how each compares with the QSAR method in the context of the descriptors used. The QSAR method yielded a model with a R2= 0.927 whose descriptors indicate that molecular size, shape and hydrogen bonding acceptor groups are important to activity. Molecular similarity approaches did not provide as good a model. The best correlation between pKivalues and any given similarity metric was obtained with the Tanimoto coefficient.

ISSN:0931-8771    

DOI:10.1002/qsar.19930120304

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractThe cestocidal and schistocidal activities of praziquantel and 13 analogues were studied by using principal component and cluster significance analysis, together with potential function classification techniques. It was found that calculated size related properties and dipole moment significantly grouped the more active compounds, indicating their importance for activity. These results are compatible with the existence of a recognition site which mediates their antiparasitic activity and whose cavity surface must be almost exactly complementary to the pharmacophoric surface of praziquantel.

ISSN:0931-8771    

DOI:10.1002/qsar.19930120305

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractStructure‐activity relationships of fungicidal Δ3−1,2,4‐thiadiazolines were investigated by using molecular orbital (MO) calculations. Semiempirical MO calculations by MNDO‐PM3 method suggested that the reactivity of HOMO at the sulfur atom in the thiadiazoline ring is important to inhibit SH‐enzymes. In order to quantify the reactivity of the thiadiazolines, we defined an index, R(1), which is the electron density of HOMO at the sulfur divided by the orbital energy of HOMO. The fungicidal activity against cucumber downy mildew highly correlated with the R(1) index and hydrophobicity of molecule. The significance of R(1) and its square term in the QSAR equations suggested that a suitable range of reactivity is required to control the plant disease through the inhibition of

ISSN:0931-8771    

DOI:10.1002/qsar.19930120306

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractA literature data set on the bradycardic and hypotensive activities of benzazepinones with different monocyclic and bicyclic heteroaromatic moieties in the side chain was used to test the newly derived aromaticity principal properties (PP) descriptors in single parameter correlations showing that the logarithm of the bradycardic activity is related to “magnetic” aromaticity (the second heteroaromatic PP), while the hypotensive effect is related to “classical” aromaticity (the first heteroaromatic PP). The biological properties of the “optimum” compound combining high bradycardic potency, short duration of action and high selectivityversushypotensive effects, were modelled by PLS response surfaces in terms of heteroaromatic moieties PP and C‐13 NMR shift of the attached carbon by means of the CARSO procedure. The models allow the rationalization of the biological properties and the detection of optimal heteroaromatics compatible with the overall desired biologi

ISSN:0931-8771    

DOI:10.1002/qsar.19930120307

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

摘要:

AbstractThe lipophilicity of a large set of solutes was measured by reversed‐phase high‐performance liquid chromatography, using a novel stationary phase, namely Deltabond C8(DB), proposed to eliminate secondary adsorptive interactions. DB lipophilicity parameters have been found fairly well correlated with 1‐octanol‐water partition coefficients and a Linear Solvation Energy Relationship study has revealed that cavity term (modeled by intrinsic molar volume, VI) and hydrogen‐bond acceptor capacity (modeled by the solvatochromic parameter β) of solutes are the most important factors affecting retention on Deltabond C8. Compared with other reversed phases, DB allowed to determine retention data with a significant time saving and yielded lipophilicity parameters less affected by interactions wit

ISSN:0931-8771    

DOI:10.1002/qsar.19930120308

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19930120310

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19930120311

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19930120312

出版商:WILEY‐VCH Verlag    

年代:1993

数据来源: WILEY