Published in Arch Biochem Biophys on January 01, 1981
The importance of discerning shape in molecular pharmacology. Trends Pharmacol Sci (2009) 1.17
General anesthetic potencies of a series of propofol analogs correlate with potency for potentiation of gamma-aminobutyric acid (GABA) current at the GABA(A) receptor but not with lipid solubility. J Pharmacol Exp Ther (2001) 1.78
Nonspecific protease-catalyzed hydrolysis/synthesis of a mixture of peptides: product diversity and ligand amplification by a molecular trap. Biopolymers (1996) 1.14
QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase. J Med Chem (1992) 1.12
4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor. J Med Chem (2002) 1.11
Conformational analyses and molecular-shape comparisons of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase. J Med Chem (1992) 1.07
Prediction of ligand-receptor binding thermodynamics by free energy force field (FEFF) 3D-QSAR analysis: application to a set of peptidometic renin inhibitors. J Chem Inf Comput Sci (1997) 0.98
Prediction of eye irritation from organic chemicals using membrane-interaction QSAR analysis. Toxicol Sci (2001) 0.97
Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis. Pharm Res (2002) 0.91
4D-QSAR analysis of a set of ecdysteroids and a comparison to CoMFA modeling. J Chem Inf Comput Sci (2001) 0.89
Prediction of initial reduction potentials of compounds related to anthracyclines and implications for estimating cardiotoxicity. Chem Res Toxicol (1991) 0.88
Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis. J Chem Inf Comput Sci (2002) 0.87
Helix-coil controversy for polyamino acids. J Am Chem Soc (1972) 0.87
Predicted mode of intercalation of doxorubicin with dinucleotide dimers. Biochem Biophys Res Commun (1980) 0.85
The rationale for E2020 as a potent acetylcholinesterase inhibitor. Bioorg Med Chem (1996) 0.85
QSAR analyses of skin penetration enhancers. J Chem Inf Model (2007) 0.84
4D-fingerprints, universal QSAR and QSPR descriptors. J Chem Inf Comput Sci (2004) 0.84
A quantitative structure-activity relationship analysis of some 4-aminodiphenyl sulfone antibacterial agents using linear free energy and molecular modeling methods. J Med Chem (1987) 0.83
Treating chemical diversity in QSAR analysis: modeling diverse HIV-1 integrase inhibitors using 4D fingerprints. J Chem Inf Model (2007) 0.83
Construction, molecular modeling, and simulation of Mycobacterium tuberculosis cell walls. Biomacromolecules (2004) 0.83
Chemical reactivity of protonated aziridine with nucleophilic centers of DNA bases. Biopolymers (1980) 0.83
Prediction and mechanistic interpretation of human oral drug absorption using MI-QSAR analysis. Mol Pharm (2007) 0.82
Conformational analysis of the glycosaminoglycans. II. Bond-angle studies, torsional potential, and steric map for the beta-D-(1leads to 3) linkage. Carbohydr Res (1976) 0.82
Computer-assisted drug design. J Med Chem (1985) 0.82
Molecular modeling and simulation of Mycobacterium tuberculosis cell wall permeability. Biomacromolecules (2004) 0.81
Conformations of complexes between pyrrolo[1,4]benzodiazepines and DNA segments. J Med Chem (1986) 0.81
Theoretical study of N-nitrosamines and their presumed proximate carcinogens. Cancer Biochem Biophys (1980) 0.81
Free energy force field (FEFF) 3D-QSAR analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors. J Comput Aided Mol Des (2001) 0.81
Quantitative structure-based design: formalism and application of receptor-dependent RD-4D-QSAR analysis to a set of glucose analogue inhibitors of glycogen phosphorylase. J Chem Inf Comput Sci (2003) 0.81
Membrane-interaction quantitative structure--activity relationship (MI-QSAR) analyses of skin penetration enhancers. J Chem Inf Model (2008) 0.80
Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation. J Chem Inf Comput Sci (2001) 0.80
Membrane-interaction QSAR analysis: application to the estimation of eye irritation by organic compounds. Pharm Res (1999) 0.80
Three-dimensional molecular shape analysis-quantitative structure-activity relationship of a series of cholecystokinin-A receptor antagonists. J Med Chem (1994) 0.79
The collagen-like triple helix to random-chain transition: experiment and theory. J Mol Biol (1972) 0.79
Eicosatetraynoic and arachidonic acid-induced changes in cell membrane fluidity consonant with differences in computer-aided design-structures. Biochim Biophys Acta (1992) 0.79
Characterization of lipid membrane dynamics by simulation: 3. Probing molecular transport across the phospholipid bilayer. Pharm Res (1996) 0.79
Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses. J Med Chem (1976) 0.79
Characterization of lipid membrane dynamics by simulation: I. Torsion angle motions of the linear chains. Biopolymers (1997) 0.78
Physical association of two simple alkylators to some DNA sequences. Biopolymers (1980) 0.78
A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors. J Comput Aided Mol Des (2001) 0.78
Prediction of skin irritation from organic chemicals using membrane-interaction QSAR analysis. Toxicol Sci (2002) 0.78
A simple clustering technique to improve QSAR model selection and predictivity: application to a receptor independent 4D-QSAR analysis of cyclic urea derived inhibitors of HIV-1 protease. J Chem Inf Comput Sci (2003) 0.78
Receptor-independent 4D-QSAR analysis of a set of norstatine derived inhibitors of HIV-1 protease. J Chem Inf Comput Sci (2003) 0.77
Constructing protein models for ligand-receptor binding thermodynamic simulations: an application to a set of peptidometic renin inhibitors. J Chem Inf Comput Sci (1997) 0.77
MINDO/3 calculations of the conformation and carcinogenicity of epoxy-metabolites of aromatic hydrocarbons: 7,8-dihydroxy-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene. J Theor Biol (1979) 0.77
A study of the relationship between cornea permeability and eye irritation using membrane-interaction QSAR analysis. Toxicol Sci (2005) 0.77
Ames test and antitumor activity of 1-(X-phenyl)-3,3-dialkyltriazenes. Quantitative structure-activity studies based upon molecular shape analysis. Mol Pharmacol (1982) 0.77
The lattice energetics of some polypeptide chains. Biopolymers (1971) 0.76
Quantitative component analysis of mixtures for risk assessment: application to eye irritation. Chem Res Toxicol (1999) 0.76
Pharmacological activity and membrane interactions of antiarrhythmics: 4D-QSAR/QSPR analysis. Pharm Res (1998) 0.76
A proposed common spatial pharmacophore and the corresponding active conformations of some TxA2 receptor antagonists. J Chem Inf Comput Sci (1994) 0.76
Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists. J Chem Inf Comput Sci (1998) 0.76
Construction of a molecular shape analysis-three-dimensional quantitative structure-analysis relationship for an analog series of pyridobenzodiazepinone inhibitors of muscarinic 2 and 3 receptors. J Med Chem (1994) 0.76
A 3D-QSAR study of anticoccidial triazines using molecular shape analysis. J Chem Inf Comput Sci (1995) 0.75
3D pharmacophore mapping using 4D QSAR analysis for the cytotoxicity of lamellarins against human hormone-dependent T47D breast cancer cells. J Chem Inf Model (2009) 0.75
Conformational flexibility of dinucleoside dimers during unwinding from the B-form to an intercalation structure. Nucleic Acids Res (1980) 0.75
Chemical reactivity of a methyldiazonium ion with nucleophilic centers of DNA bases. J Theor Biol (1980) 0.75
Intercalation of 7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene enantiomeric isomers with dinucleoside dimers: a basis for alkylation of the 2-amino group in guanine. J Pharm Sci (1983) 0.75
A molecular shape analysis and quantitative structure-activity relationship investigation of some triazine-antifolate inhibitors of Leishmania dihydrofolate reductase. Arch Biochem Biophys (1988) 0.75
A model for the dynemicin-A cleavage of DNA using molecular dynamics simulation. Biopolymers (1993) 0.75
Molecular shape and QSAR analyses of a family of substituted dichlorodiphenyl aromatase inhibitors. J Chem Inf Comput Sci (1994) 0.75
Reactivity of methylazoxymethanol and its metabolites with nucleophilic centers of DNA bases: a semi-empirical NDDO molecular orbital study. Cancer Biochem Biophys (1982) 0.75
Conformational analysis of some phenethylamine molecules. J Theor Biol (1973) 0.75
Physical association modeling of DNA alkylation. Some DNA conformational aspects. Biochim Biophys Acta (1981) 0.75
A new type of semi-empirical molecular orbital method for large molecules. J Theor Biol (1979) 0.75
Molecular dynamic simulations of the intercalation of benzothiopyranoindazole anticancer analogs with DNA models. Anticancer Drug Des (1992) 0.75
Electronic structure and reactivity of four stereo isomers of benzo(a)pyrene 7,8-diol-9,10-epoxide. Cancer Biochem Biophys (1979) 0.75
Alkylation, intercalation, and conformational properties of nucleic acid structures. Ann N Y Acad Sci (1981) 0.75
Conformational analysis, molecular shape comparison, and pharmacophore identification of different allosteric modulators of muscarinic receptors. J Chem Inf Comput Sci (1996) 0.75
QSAR and molecular shape analysis of aryl-substituted alanine analogs as antigelling agents. J Theor Biol (1989) 0.75
The nature of the molecular motions of poly(L-proline) for the cis forms and is formed from trans conformational transitions. Macromolecules (1975) 0.75
Characterization of skin penetration processes of organic molecules using molecular similarity and QSAR analysis. Mol Pharm (2005) 0.75
Transition-state alkylation geometries of 7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene enantiomeric isomers with nucleic acid dimers. J Pharm Sci (1983) 0.75
Conformational analysis of an ionizable polydipeptide. Biopolymers (1973) 0.75
Modeling the metabolic pathways of methylazoxymethanol: a semiempirical molecular orbital study. Cancer Biochem Biophys (1981) 0.75
Molecular mechanics and molecular dynamics studies of the intercalation of dynemicin-A with oligonucleotide models of DNA. Mol Pharmacol (1991) 0.75
Synthesis, pharmacological and biophysical characterization, and membrane-interaction QSAR analysis of cationic amphiphilic model compounds. J Med Chem (1999) 0.75
1-(substituted-benzyl)imidazole-2(3H)-thione inhibitors of dopamine beta-hydroxylase. J Med Chem (1990) 0.75
3D-pharmacophores of flavonoid binding at the benzodiazepine GABA(A) receptor site using 4D-QSAR analysis. J Chem Inf Comput Sci (2003) 0.75
Molecular modeling of polymers 16. Gaseous diffusion in polymers: a quantitative structure-property relationship (QSPR) analysis. Pharm Res (1997) 0.75
Intra and intermolecular modeling studies of polycyclic aromatic hydrocarbons. Prog Clin Biol Res (1985) 0.75
Conformational analysis of a chain reversal in alpha-chymotrypsin. Int J Pept Protein Res (1976) 0.75
An extended conformational analysis of doxorubicin. FEBS Lett (1980) 0.75
Distribution of pairs of amino acid residues in proteins. Curr Mod Biol (1972) 0.75
Influence of psychoactive drugs on the circular dichroism spectra of lyotropic dispersions of sphingomyelin. Indian J Biochem Biophys (1974) 0.75
Potential energy fields about nitrogen in choline and ethanolamine: biological function at cellular surfaces. Science (1969) 0.75
Conformational analysis and aqueous hydration studies of model peptides for the adhesive protein of the mussel, Mytilus edulis L. Int J Pept Protein Res (1991) 0.75
Theoretical structure of the polar regions of the tropocollagen molecule. Biopolymers (1970) 0.75
Inhibition of dihydrofolate reductase: structure-activity correlations of 2,4-diamino-5-benzylpyrimidines based upon molecular shape analysis. J Med Chem (1981) 0.75
Inhibition of dihydrofolate reductase: structure-activity correlations of quinazolines based upon molecular shape analysis. J Med Chem (1981) 0.75