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- Currently displaying 561 - 575 of 575 publications
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.
– Journal of Biomolecular Screening
(2005)
10,
658
(doi: 10.1177/1087057105281048)
Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication
– J CHEM INF MODEL
(2005)
45,
1369
(doi: 10.1021/ci0500177)
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
– J Chem Inf Model
(2005)
45,
1369
(doi: 10.1021/ci0500177)
Effect of polyethylene glycol on structure and properties of porous silica blocks
– Kuei Suan Jen Hsueh Pao/ Journal of the Chinese Ceramic Society
(2005)
33,
975
Assessment of structural diversity in combinatorial synthesis
– Current Opinion in Chemical Biology
(2005)
9,
304
(doi: 10.1016/j.cbpa.2005.03.004)
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
– J Chem Inf Model
(2005)
45,
581
(doi: 10.1021/ci0500132)
Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes
– Journal of chemical information and modeling
(2005)
45,
572
(doi: 10.1021/ci049758i)
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT)
– 2004 IEEE International Conference on Systems, Man and Cybernetics (IEEE Cat. No.04CH37583)
(2004)
5,
4553
(doi: 10.1109/ICSMC.2004.1401249)
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
– Journal of Medicinal Chemistry
(2004)
47,
6569
(doi: 10.1021/jm049611i)
Molecular similarity: a key technique in molecular informatics.
– Organic & Biomolecular Chemistry
(2004)
2,
3204
(doi: 10.1039/B409813G)
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
– Journal of Chemical Information and Modeling
(2004)
44,
1708
(doi: 10.1021/ci0498719)
Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier.
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2004)
227,
U907
Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier
– J Chem Inf Comput Sci
(2003)
44,
170
(doi: 10.1021/ci034207y)
Cutting edge approaches to drug design
– Drug Discovery Today
(2003)
1,
53
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum
– Mol Biochem Parasitol
(2003)
132,
59