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- Currently displaying 541 - 560 of 574 publications
Double-pore structure and enzyme activity of SiO2 monolithic carrier
Chinese Journal of Inorganic Chemistry
(2007)
23
164
In silico target fishing: Predicting biological targets from chemical structure
Drug Discovery Today Technologies
(2006)
3
413
(doi: 10.1016/j.ddtec.2006.12.008)
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR.
Computational Chemistry
(2006)
2
141
Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.
Journal of medicinal chemistry
(2006)
49
6802
(doi: 10.1021/jm060902w)
Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization.
J Chem Inf Model
(2006)
46
2412
(doi: 10.1021/ci060149f)
Chemoinformatics-based classification of prohibited substances employed for doping in sport.
Journal of chemical information and modeling
(2006)
46
2369
(doi: 10.1021/ci0601160)
Bridging chemical and biological space: "Target Fishing" using 2D and 3D molecular descriptors
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
232
293
“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
Journal of chemical information and modeling
(2006)
46
2445
(doi: 10.1021/ci600197y)
Synthesis and enzyme activity of SiO2 monolithic carrier with double-pore structure by addition of starch/PEG
Wuji Cailiao Xuebao Journal of Inorganic Materials
(2006)
21
1154
Skeletal diversity construction via a branching synthetic strategy.
Chem Commun (Camb)
(2006)
3296
(doi: 10.1039/b607710b)
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 : the investigational drugs journal
(2006)
9
199
Harvesting chemical information from the Internet using a distributed approach: ChemXtreme
J Chem Inf Model
(2006)
46
452
(doi: 10.1021/ci050329+)
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
Chemical Genomics: Small Molecule Probes to Study Cellular Function
(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
(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
J Biomol Screen
(2005)
10
658
(doi: 10.1177/1087057105281048)
