Similarity and Dissimilarity: A Medicinal Chemist’s View

[1]  Han van de Waterbeemd,et al.  Computer-Assisted Lead Finding and Optimization , 1997 .

[2]  Paul A. Bartlett,et al.  CAVEAT: A program to facilitate the design of organic molecules , 1994, J. Comput. Aided Mol. Des..

[3]  R. Langridge,et al.  A Comparison by QSAR, Crystallography, and Computer Graphics of the Inhibition of Various Dihydrofolate Reductases by 5‐(X‐Benzyl)‐2,4‐diamino‐pyrimidines , 1982 .

[4]  R. Timpl,et al.  Arg‐Gly‐Asp constrained within cyclic pentapoptides Strong and selective inhibitors of cell adhesion to vitronectin and laminin fragment P1 , 1991, FEBS letters.

[5]  T. E. Rogers,et al.  Chapter 20. Cell Adhesion Integrins as Pharmaceutical Targets , 1996 .

[6]  E. Parker,et al.  A Single Amino Acid Difference Accounts for the Pharmacological Distinctions Between the Rat and Human 5‐Hydroxytryptamine1B Receptors , 1993, Journal of neurochemistry.

[7]  D. Gifford-Moore,et al.  A Series of Highly Selective Thrombin Inhibitors , 1992 .

[8]  G. Ksander,et al.  The effect of heteroatom substitution on a series of phosphonate inhibitors of neutral endopeptidase 24.11 , 1994 .

[9]  H. Kubinyi,et al.  Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices. , 1998, Journal of medicinal chemistry.

[10]  Anne Lohrli Chapman and Hall , 1985 .

[11]  B. Matthews,et al.  Thiorphan and retro-thiorphan display equivalent interactions when bound to crystalline thermolysin. , 1989, Biochemistry.

[12]  Paul A. Bartlett,et al.  Structure-Based Design of an Inhibitor of the Zinc Peptidase Thermolysin , 1994 .

[13]  John A. Montgomery,et al.  Structure‐Based Drug Design , 1993 .

[14]  Peter A. Kollman,et al.  Free energy perturbation simulations of the inhibition of thermolysin: prediction of the free energy of binding of a new inhibitor , 1989 .

[15]  Klaus Gubernator,et al.  Optimization of the Biological Activity of Combinatorial Compound Libraries by a Genetic Algorithm , 1995 .

[16]  Manfred E. Wolff,et al.  Burger's Medicinal chemistry , 1980 .

[17]  A Tropsha,et al.  Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results. , 1995, Journal of medicinal chemistry.

[18]  Edward P. Jaeger,et al.  Application of Genetic Algorithms to Combinatorial Synthesis: A Computational Approach to Lead Identification and Lead Optimization†,∇ , 1996 .

[19]  Kester Wr,et al.  Crystallographic study of the binding of dipeptide inhibitors to thermolysin: implications for the mechanism of catalysis. , 1977 .

[20]  Edgar F. Meyer,et al.  Backward binding and other structural surprises , 1995 .

[21]  Hans Böhm,et al.  Was läßt sich aus der molekularen Erkennung in Protein‐Ligand‐Komplexen für das Design neuer Wirkstoffe lernen? , 1996 .

[22]  E. J. Ariëns,et al.  Stereoselectivity of bioactive xenobiotics. A pre-Pasteur attitude in medicinal chemistry, pharmacokinetics and clinical pharmacology. , 1988, Biochemical pharmacology.

[23]  R A Stearns,et al.  Highly potent, orally active diester macrocyclic human renin inhibitors. , 1992, Journal of medicinal chemistry.

[24]  M G Rossmann,et al.  Structural analysis of a series of antiviral agents complexed with human rhinovirus 14. , 1988, Proceedings of the National Academy of Sciences of the United States of America.

[25]  A. C. Good,et al.  3D molecular similarity indices and their application in QSAR studies , 1995 .

[26]  Gerhard Klebe,et al.  Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors , 1994, J. Comput. Aided Mol. Des..

[27]  H. Kubinyi QSAR : Hansch analysis and related approaches , 1993 .

[28]  P. Bartlett,et al.  Evaluation of intrinsic binding energy from a hydrogen bonding group in an enzyme inhibitor. , 1987, Science.

[29]  P. Bartlett,et al.  Synthesis and evaluation of an inhibitor of carboxypeptidase A with a Ki value in the femtomolar range. , 1991, Biochemistry.

[30]  H. Kubinyi QSAR: Hansch Analysis and Related Approaches: Kubinyi/QSAR , 1993 .

[31]  K Prendergast,et al.  Structural model of antagonist and agonist binding to the angiotensin II, AT1 subtype, G protein coupled receptor. , 1994, Chemistry & biology.

[32]  Gerhard Klebe,et al.  What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs? , 1996 .

[33]  William C. Herndon,et al.  Molecular similarity concepts. 5. Analysis of steroid-protein binding constants , 1991 .

[34]  Andrew Howard,et al.  Crystal structures of metyrapone- and phenylimidazole-inhibited complexes of cytochrome P-450cam , 1993 .

[35]  Richards Wg,et al.  QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. , 1993 .

[36]  Hans-Joachim Böhm,et al.  The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure , 1994, J. Comput. Aided Mol. Des..

[37]  M. K. James,et al.  Discovery of 1,5-benzodiazepines with peripheral cholecystokinin (CCK-A) receptor agonist activity. 1. Optimization of the agonist "trigger". , 1996, Journal of medicinal chemistry.

[38]  Simon K. Kearsley,et al.  An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap , 1990 .

[39]  M. Fournié-Zaluski,et al.  Neutral endopeptidase 24.11: structure, inhibition, and experimental and clinical pharmacology. , 1993, Pharmacological reviews.

[40]  Y. Martin,et al.  PLS analysis of distance matrices to detect nonlinear relationships between biological potency and molecular properties. , 1995, Journal of medicinal chemistry.

[41]  Hans-Dieter Höltje,et al.  A molecular graphics study on structure-action relationships of calcium-antagonistic and agonistic 1,4-dihydropyridines , 1987, J. Comput. Aided Mol. Des..

[42]  James Samanen,et al.  CHAPTER 10. GPIIB/IIIA ANTAGONISTS , 1996 .

[43]  S J Oatley,et al.  Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate.NADP+ ternary complex. Substrate binding and a model for the transition state. , 1990, Biochemistry.

[44]  R. Wolfenden,et al.  Transition-state selectivity for a single hydroxyl group during catalysis by cytidine deaminase. , 1995, Biochemistry.

[45]  J. Clozel,et al.  Discovery of remikiren as the first orally active renin inhibitor. , 1993, Arzneimittel-Forschung.

[46]  Takuma Sasaki,et al.  Synthesis and cytotoxicity of 5-deazaflavins containing o- and p-quinone moieties , 1997 .

[47]  R. Wolfenden,et al.  TESTING THE LIMITS OF PROTEIN-LIGAND BINDING DISCRIMINATION WITH TRANSITION-STATE ANALOGUE INHIBITORS , 1991 .

[48]  G. Klebe,et al.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. , 1994, Journal of medicinal chemistry.

[49]  K. Fowler,et al.  Cell adhesion integrins as pharmaceutical targets , 2000 .

[50]  J. Bolin,et al.  Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate. , 1982, The Journal of biological chemistry.

[51]  Dagmar Ringe,et al.  Analogous inhibitors of elastase do not always bind analogously , 1994, Nature Structural Biology.

[52]  B. Andersson,et al.  Antiulcer agents. 5. Inhibition of gastric H+/K(+)-ATPase by substituted imidazo[1,2-a]pyridines and related analogues and its implication in modeling the high affinity potassium ion binding site of the gastric proton pump enzyme. , 1991, Journal of medicinal chemistry.

[53]  L Friedman,et al.  Odor Incongruity and Chirality , 1971, Science.

[54]  Paul A. Bartlett,et al.  Differential binding energy: a detailed evaluation of the influence of hydrogen-bonding and hydrophobic groups on the inhibition of thermolysin by phosphorus-containing inhibitors , 1991 .

[55]  J. Robl,et al.  Dual metalloprotease inhibitors.v. Utilization of bicyclic azepinonethiazolidines and azepinonetetrahydrothiazines in constrained peptidomimetics of mercaptoacyl dipeptides , 1995 .

[56]  Lutz Weber,et al.  Optimierung der biologischen Aktivität von kombinatorischen Verbindungsbibliotheken durch einen genetischen Algorithmus , 1995 .

[57]  F. Sandberg LSD —Mein sorgenkind: by Albert Hofmann (German original); published by Klett-Cotta, Stuttgart, 1979 , 1981 .

[58]  Hugo Kubinyi,et al.  3D QSAR in drug design : theory, methods and applications , 2000 .