Tips on using this search form
- All search terms are case-insensitive
- If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
- To reset the search form, click here
- Currently displaying 541 - 560 of 574 publications
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.
– Annual reports in 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
– Journal of Chemical Information and Modeling
(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?
– J Chem Inf Model
(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.
– 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)
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 Research Foundation 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 naive 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)