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- Currently displaying 561 - 580 of 584 publications
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME (vol 9, pg 199, 2006)
IDRUGS
(2006)
9
311
Virtual screening: The king (quite often) has no clothes
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
231
Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors
Journal of chemical information and modeling
(2006)
46
1078
(doi: 10.1021/ci0500233)
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME
IDrugs
(2006)
9
199
Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme
Journal of chemical information and modeling
(2006)
46
452
(doi: 10.1021/ci050329+)
Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model
Journal of chemical information and modeling
(2006)
46
569
(doi: 10.1021/ci0504418)
Diversity Oriented Synthesis: A Challenge for Synthetic Chemists
Ernst Schering Research Foundation Workshop
(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 LNBI
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/ci05000177)
A 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.
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
Journal of chemical information and modeling
(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 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
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