Similarity and Dissimilarity: A Medicinal Chemist’s View
暂无分享,去创建一个
[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 .