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- Currently displaying 521 - 540 of 574 publications
“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits
J Med Chem
(2008)
51
2481
(doi: 10.1021/jm701314u)
Anti‐MRSA Agent Discovery Using Diversity‐Oriented Synthesis
Angewandte Chemie International Edition
(2008)
47
2808
(doi: 10.1002/anie.200705415)
Diversity-oriented synthesis; A spectrum of approaches and results
Org Biomol Chem
(2008)
6
1149
(doi: 10.1039/b719372f)
A scenario implementation in R for SubtypeDiscovery examplified on chemoinformatics data
Communications in Computer and Information Science
(2008)
17 CCIS
669
(doi: 10.1007/978-3-540-88479-8_48)
Integrating high-content screening and ligand-target prediction to identify mechanism of action.
Nature chemical biology
(2007)
4
59
(doi: 10.1038/nchembio.2007.53)
Chemogenomic Data Analysis: Prediction of Small-Molecule Targets and the Advent of Biological Fingerprints
Combinatorial Chemistry & High Throughput Screening
(2007)
10
719
(doi: 10.2174/138620707782507313)
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
Journal of chemical information and modeling
(2007)
47
1776
(doi: 10.1021/ci700107y)
COMP 158-Automated combinatorial alignment for 3-D similarity searching
ABSTR PAP AM CHEM S
(2007)
234
Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space
ABSTR PAP AM CHEM S
(2007)
234
COMP 495-Tautomers, conformers, and computation of chemical similarity
ABSTR PAP AM CHEM S
(2007)
234
"Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Side effect profile prediction: Computational tackling of big pharma's worst nightmare at an early stage
ABSTR PAP AM CHEM S
(2007)
234
Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data
Journal of chemical information and modeling
(2007)
47
1319
(doi: 10.1021/ci6005504)
Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure
ChemMedChem
(2007)
2
861
(doi: 10.1002/cmdc.200700026)
Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
ChemMedChem
(2007)
2
874
(doi: 10.1002/cmdc.200700036)
"Plate cherry picking": A novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection
J Biomol Screen
(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)
