2006 |
18 | EE | Aleksandr Y. Sedykh,
Gilles Klopman:
A Structural Analogue Approach to the Prediction of the Octanol-Water Partition Coefficient.
Journal of Chemical Information and Modeling 46(4): 1598-1603 (2006) |
2004 |
17 | EE | Gilles Klopman,
Suman K. Chakravarti,
Hao Zhu,
Julian M. Ivanov,
Roustem D. Saiakhov:
ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases.
Journal of Chemical Information and Modeling 44(2): 704-715 (2004) |
2003 |
16 | | Gilles Klopman,
Hao Zhu,
Gerhard F. Ecker,
Peter Chiba:
MCASE study of the multidrug resistance reversal activity of propafenone analogs.
Journal of Computer-Aided Molecular Design 17(5-6): 291-297 (2003) |
2001 |
15 | EE | Gilles Klopman,
Hao Zhu:
Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach.
Journal of Chemical Information and Computer Sciences 41(2): 439-445 (2001) |
14 | EE | Gilles Klopman,
Hao Zhu:
Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach, J. Chem. Inf. Comput. Sci. 41, 439-455 (2001).
Journal of Chemical Information and Computer Sciences 41(4): 1096-1097 (2001) |
1998 |
13 | EE | Gilles Klopman:
The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA).
Journal of Chemical Information and Computer Sciences 38(1): 78-81 (1998) |
1997 |
12 | EE | Gilles Klopman,
Meihua Tu,
Joseph Talafous:
META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization.
Journal of Chemical Information and Computer Sciences 37(2): 329-334 (1997) |
11 | EE | Gilles Klopman,
Congmei Ding,
Orest T. Macina:
Computer Aided Olive Oil-Gas Partition Coefficient Calculations.
Journal of Chemical Information and Computer Sciences 37(3): 569-575 (1997) |
1995 |
10 | | Gilles Klopman,
Ju-Yun Li:
Quantitative structure-agonist activity relationship of capsaicin analogues.
Journal of Computer-Aided Molecular Design 9(3): 283-294 (1995) |
1994 |
9 | EE | Gilles Klopman,
Ju-Yun Li,
Shaomeng Wang,
Mario Dimayuga:
Computer Automated log P Calculations Based on an Extended Group Contribution Approach.
Journal of Chemical Information and Computer Sciences 34(4): 752-781 (1994) |
8 | EE | Shaomeng Wang,
George W. A. Milne,
Gilles Klopman:
Graph Theory and Group Contributions in the Estimation of Boiling Points.
Journal of Chemical Information and Computer Sciences 34(6): 1242-1250 (1994) |
7 | EE | Gilles Klopman,
Mario Dimayuga,
Joseph Talafous:
META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals.
Journal of Chemical Information and Computer Sciences 34(6): 1320-1325 (1994) |
6 | EE | Joseph Talafous,
Lawrence M. Sayre,
John J. Mieyal,
Gilles Klopman:
META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism.
Journal of Chemical Information and Computer Sciences 34(6): 1326-1333 (1994) |
5 | | Gilles Klopman,
Dan Fercu:
Application of the Multple Computer Automated Structure Evaluation Methodology to a Qantitative Structure-Activity Relationship Study of Acidity.
Journal of Computational Chemistry 15(9): 1041-1050 (1994) |
1993 |
4 | | Gilles Klopman,
Dmitri Ptchelintsev:
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.
Journal of Computer-Aided Molecular Design 7(3): 349-362 (1993) |
1992 |
3 | EE | Gilles Klopman,
Shaomeng Wang,
D. M. Balthasar:
Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation.
Journal of Chemical Information and Computer Sciences 32(5): 474-482 (1992) |
1990 |
2 | EE | Gilles Klopman,
Chandan Raychaudhury:
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.
Journal of Chemical Information and Computer Sciences 30(1): 12-19 (1990) |
1981 |
1 | EE | Gilles Klopman,
M. McGonigal:
Computer simulation of physical-chemical properties of organic molecules. 1. Molecular system identification.
Journal of Chemical Information and Computer Sciences 21(1): 48-52 (1981) |