Gilles. Klopman

Best Publications

• Chemical reactivity and the concept of charge- and frontier-controlled reactions

  Unknown

  2132
  Citations

• Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

  Unknown

  427
  Citations

• Computer Automated log P Calculations Based on an Extended Group Contribution Approach

  Gilles Klopman;Ju Yun Li;Shaomeng Wang;Mario Dimayuga

  405
  Citations

• Super acids. III. Protonation of alkanes and intermediacy of alkanonium ions, pentacoordinated carbon cations of CH5+ type. Hydrogen exchange, protolytic cleavage, hydrogen abstraction; polycondensation of methane, ethane, 2,2-dimethylpropane and 2,2,3,3-tetramethylbutane in FSO3H-SbF5

  George A. Olah;Gilles Klopman;Richard H. Schlosberg

  370
  Citations

• A Semiempirical Treatment of molecular Structures. II. Molecular Terms and Application to diatomic Molecules

  Unknown

  348
  Citations

• MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program

  Unknown

  314
  Citations

• SOLUTION STRUCTURE OF RESIDUES 1-28 OF THE AMYLOID BETA -PEPTIDE

  Joseph Talafous;Keith J. Marcinowski;Gilles Klopman;Michael G. Zagorski

  206
  Citations

• Solvations: a semi-empirical procedure for including solvation in quantum mechanical calculations of large molecules

  Unknown

  199
  Citations

• Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons

  Michael J. S. Dewar;Gilles. Klopman

  182
  Citations

• Polyelectronic perturbation treatment of chemical reactivity

  Unknown

  167
  Citations

• META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals

  Unknown

  153
  Citations

• Quantitative Structure-Activity Relationship of Multidrug Resistance Reversal Agents

  Unknown

  136
  Citations

• META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism

  Joseph Talafous;Lawrence M. Sayre;John J. Mieyal;Gilles Klopman

  135
  Citations

• ADME evaluation

  Unknown

  129
  Citations

• Structure-activity relationships (SARs) among mutagens and carcinogens: a review.

  Manton R. Frierson;Gilles Klopman;Herbert S. Rosenkranz

  123
  Citations

• A Semiempirical Treatment of Molecular Structures. I. Electronegativity and Atomic Terms

  Unknown

  122
  Citations

• Structural basis of carcinogenicity in rodents of genotoxicants and non-genotoxicants

  Herbert S. Rosenkranz;Gilles Klopman

  115
  Citations

• Relationship between polarographic reduction potential and mutagenicity of nitroarenes.

  Gilles Klopman;David A. Tonucci;Michael Holloway;Herbert S. Rosenkranz

  113
  Citations

• A computer automated structure evaluation (CASE) approach to calculation of partition coefficient

  Gilles Klopman;Shaomeng Wang

  111
  Citations

• Structure-genotoxic activity relationships of pesticides: comparison of the results from several short-term assays.

  Gilles Klopman;Renato Contreras;Herbert S. Rosenkranz;Michael D. Waters

  105
  Citations