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- Currently displaying 521 - 540 of 556 publications
Flexible 3D pharmacophores as descriptors of dynamic biological space.
Journal of Molecular Graphics and Modelling
(2007)
26
622
(doi: 10.1016/j.jmgm.2007.02.005)
Synthesis of CaO-P<sub>2</sub>O<sub>5</sub>-SiO<sub>2</sub> Monolithic with Double Pore Structure by Peg /Starch
Key Engineering Materials
(2007)
330-332 II
979
(doi: 10.4028/0-87849-422-7.979)
Double-pore structure and enzyme activity of SiO2 monolithic carrier
Chinese Journal of Inorganic Chemistry
(2007)
23
164
Evolved cellular automata for protein secondary structure prediction imitate the determinants for folding observed in nature
In Silico Biology: Journal of Biological Systems Modeling and Multi-Scale Simulation
(2007)
7
87
(doi: 10.3233/isb-00277)
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.
Annu Rep Comput Chem
(2006)
2
141
Bridging chemical and biological space: "Target fishing" using 2D and 3D molecular descriptors
J Med Chem
(2006)
49
6802
(doi: 10.1021/jm060902w)
Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization
Journal of chemical information and modeling
(2006)
46
2412
(doi: 10.1021/ci060149f)
Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport
J Chem Inf Model
(2006)
46
2369
(doi: 10.1021/ci0601160)
Bridging chemical and biological space: "Target Fishing" using 2D and 3D molecular descriptors
ABSTR PAP AM CHEM S
(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
Chemical Communications
(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
Journal of chemical information and modeling
(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
