Computer simulation of physical-chemical properties of organic molecules. 1. Molecular system identification. - Gilles Klopman; M. McGonigal (J. Chem. Inf. Comput. Sci., 1981)

Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index. - Gilles Klopman; Mario Dimayuga (J. Comput. Aided Mol. Des., 1990)

Vertex indexes of molecular graphs in structure-activity relationships: a study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons. - Gilles Klopman; Chandan Raychaudhury (J. Chem. Inf. Comput. Sci., 1990)

Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation. - Gilles Klopman; Shaomeng Wang; D. M. Balthasar (J. Chem. Inf. Comput. Sci., 1992)

Antifungal triazole alcohols: A comparative analysis of structure-activity, structure-teratogenicity and structure-therapeutic index relationships using the Multiple Computer-Automated Structure Evaluation (Multi-CASE) methodology. - Gilles Klopman; Dmitri Ptchelintsev (J. Comput. Aided Mol. Des., 1993)

Application of the Multple Computer Automated Structure Evaluation Methodology to a Qantitative Structure-Activity Relationship Study of Acidity. - Gilles Klopman; Dan Fercu (J. Comput. Chem., 1994)

META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals. - Gilles Klopman; Mario Dimayuga; Joseph Talafous (J. Chem. Inf. Comput. Sci., 1994)

Computer Automated log P Calculations Based on an Extended Group Contribution Approach. - Gilles Klopman; Ju-Yun Li; Shaomeng Wang; Mario Dimayuga (J. Chem. Inf. Comput. Sci., 1994)

META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism. - Joseph Talafous; Lawrence M. Sayre; John J. Mieyal; Gilles Klopman (J. Chem. Inf. Comput. Sci., 1994)

Graph Theory and Group Contributions in the Estimation of Boiling Points. - Shaomeng Wang; George W. A. Milne; Gilles Klopman (J. Chem. Inf. Comput. Sci., 1994)

Quantitative structure-agonist activity relationship of capsaicin analogues. - Gilles Klopman; Ju-Yun Li (J. Comput. Aided Mol. Des., 1995)

Computer Aided Olive Oil-Gas Partition Coefficient Calculations. - Gilles Klopman; Congmei Ding; Orest T. Macina (J. Chem. Inf. Comput. Sci., 1997)

META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization. - Gilles Klopman; Meihua Tu; Joseph Talafous (J. Chem. Inf. Comput. Sci., 1997)

The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA). - Gilles Klopman (J. Chem. Inf. Comput. Sci., 1998)

Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach. - Gilles Klopman; Hao Zhu 012 (J. Chem. Inf. Comput. Sci., 2001)

Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach, J. Chem. Inf. Comput. Sci. 41, 439-455 (2001). - Gilles Klopman; Hao Zhu 012 (J. Chem. Inf. Comput. Sci., 2001)

MCASE study of the multidrug resistance reversal activity of propafenone analogs. - Gilles Klopman; Hao Zhu 012; Gerhard F. Ecker; Peter Chiba (J. Comput. Aided Mol. Des., 2003)

ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases. - Gilles Klopman; Suman K. Chakravarti; Hao Zhu 012; Julian M. Ivanov; Roustem D. Saiakhov (J. Chem. Inf. Model., 2004)

A Structural Analogue Approach to the Prediction of the Octanol-Water Partition Coefficient. - Aleksandr Y. Sedykh; Gilles Klopman (J. Chem. Inf. Model., 2006)

Benchmark Performance of MultiCASE Inc. Software in Ames Mutagenicity Set. - Roustem D. Saiakhov; Gilles Klopman (J. Chem. Inf. Model., 2010)

Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts. - Suman K. Chakravarti; Roustem D. Saiakhov; Gilles Klopman (J. Chem. Inf. Model., 2012)