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- Currently displaying 541 - 558 of 558 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)
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
Diversity oriented synthesis: a challenge for synthetic chemists.
Ernst Schering Res Found Workshop
(2006)
58
47
(doi: 10.1007/978-3-540-37635-4_4)
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.
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
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(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
J Chem Inf Model
(2005)
45
572
(doi: 10.1021/ci049758i)
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D)
J Med Chem
(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 computer sciences
(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 Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT)
2004 IEEE INTERNATIONAL CONFERENCE ON SYSTEMS, MAN & CYBERNETICS, VOLS 1-7
(2004)
5
4553
(doi: 10.1109/ICSMC.2004.1401249)
Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier
Journal of Chemical Information and Modeling
(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
