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- Currently displaying 521 - 540 of 558 publications
"Plate cherry picking": a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection.
SLAS Discovery
(2007)
12
320
(doi: 10.1177/1087057107299427)
Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds.
Journal of Computer-Aided Molecular Design
(2007)
21
269
(doi: 10.1007/s10822-007-9113-3)
Flexible 3D pharmacophores as descriptors of dynamic biological space
Journal of molecular graphics & 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)
Evolved cellular automata for protein secondary structure prediction imitate the determinants for folding observed in nature.
In silico biology
(2007)
7
87
(doi: 10.3233/isb-00277)
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.
Annu Rep Comput Chem
(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
J Chem Inf Model
(2006)
46
1078
(doi: 10.1021/ci0500233)
Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
I Drugs
(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+)
