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- Currently displaying 541 - 559 of 559 publications
Characterizing bitterness: Identification of key structural features and development of a classification model
– J Chem Inf Model
(2006)
46,
569
(doi: 10.1021/ci0504418)
Diversity Oriented Synthesis: A Challenge for Synthetic Chemists
– Chemical Genomics: Small Molecule Probes to Study Cellular Function
(2006)
58,
47
(doi: 10.1007/978-3-540-37635-4_4)
Synthesis of monolithic silica materials with meso macro-porous double-pore structure
– Kuei Suan Jen Hsueh Pao/ Journal of the Chinese Ceramic Society
(2006)
34,
21
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2005)
3695,
175
(doi: 10.1007/11560500_16)
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
– J Biomol Screen
(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
– JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2005)
45,
1369
(doi: 10.1021/ci05000177)
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
– Curr Opin Chem Biol
(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
– Org Biomol Chem
(2004)
2,
3204
(doi: 10.1039/B409813G)
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance.
– J Chem Inf Comput Sci
(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
– Journal of Chemical Information and Computer Sciences
(2003)
44,
170
(doi: 10.1021/ci034207y)
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum
– Molecular and Biochemical Parasitology
(2003)
132,
59
Cutting edge approaches to drug design
– Drug Discovery Today
(2003)
1,
53