Related references
Note: Only part of the references are listed.Molecular Similarity and Diversity Approaches in Chemoinformatics
Varun Khanna et al.
DRUG DEVELOPMENT RESEARCH (2011)
Navigating the kinome
James T. Metz et al.
NATURE CHEMICAL BIOLOGY (2011)
Fragment-based domain shuffling approach for the synthesis of pyran-based macrocycles
Eamon Comer et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Route to three-dimensional fragments using diversity-oriented synthesis
Alvin W. Hung et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties
Travis T. Wager et al.
ACS CHEMICAL NEUROSCIENCE (2010)
Cheminformatics approaches to analyze diversity in compound screening libraries
Lakshmi B. Akella et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
Current strategies for diversity-oriented synthesis
Sivaraman Dandapani et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
Enhancements of screening collections to address areas of unmet medical need: an industry perspective
David H. Drewry et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
An Aldol-Based Build/Couple/Pair Strategy for the Synthesis of Medium- and Large-Sized Rings: Discovery of Macrocyclic Histone Deacetylase Inhibitors
Lisa A. Marcaurelle et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Towards patient-based cancer therapeutics
Stuart L. Schreiber et al.
NATURE BIOTECHNOLOGY (2010)
Accessing new chemical space for 'undruggable' targets
Sivaraman Dandapani et al.
NATURE CHEMICAL BIOLOGY (2010)
Stereochemical and Skeletal Diversity Arising from Amino Propargylic Alcohols
Daniela Pizzirani et al.
ORGANIC LETTERS (2010)
Expanding Stereochemical and Skeletal Diversity Using Petasis Reactions and 1,3-Dipolar Cycloadditions
Giovanni Muncipinto et al.
ORGANIC LETTERS (2010)
Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
Paul A. Clemons et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Connecting synthetic chemistry decisions to cell and genome biology using small-molecule phenotypic profiling
Bridget K. Wagner et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2009)
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
Narender Singh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
Andreas Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
ProSAR: A New Methodology for Combinatorial Library Design
Hongming Chen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors
J. Anthony Wilson et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Shannon Entropy-Based Fingerprint Similarity Search Strategy
Yuan Wang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
Frank Lovering et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Using Biological Performance Similarity To Inform Disaccharide Library Design
Tetsuya Tanikawa et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Scaffold Diversity Analysis of Compound Daft Sets Using an Entropy-Based Measure
Jose L. Medina-Franco et al.
QSAR & COMBINATORIAL SCIENCE (2009)
New directions in library design and analysis
Valerie J. Gillet
CURRENT OPINION IN CHEMICAL BIOLOGY (2008)
The impact of natural products upon modern drug discovery
A. Ganesan
CURRENT OPINION IN CHEMICAL BIOLOGY (2008)
Natural products in drug discovery
Alan L. Harvey
DRUG DISCOVERY TODAY (2008)
Application of belief theory to similarity data fusion for use in analog searching and lead hopping
Steven W. Muchmore et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
ChemBank: a small-molecule screening and cheminformatics resource database
Kathleen Petri Seiler et al.
NUCLEIC ACIDS RESEARCH (2008)
A similarity-based data-fusion approach to the visual characterization and comparison of compound databases
Jose L. Medina-Franco et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2007)
The influence of drug-like concepts on decision-making in medicinal chemistry
Paul D. Leeson et al.
NATURE REVIEWS DRUG DISCOVERY (2007)
Ultrafast shape recognition to search compound databases for similar molecular shapes
Pedro J. Ballester et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Lead-like, drug-like or pub-like: how different are they?
Tudor I. Oprea et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
Analysis of data fusion methods in virtual screening: Similarity and group fusion
Martin Whittle et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
A practical view of 'druggability'
Thomas H. Keller et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2006)
Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects
Justin Klekota et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Relationships between molecular complexity, biological activity, and structural diversity
A Schuffenhauer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
A chemoinformatics analysis of hit lists obtained from high-throughput affinity-selection screening
N Brown et al.
JOURNAL OF BIOMOLECULAR SCREENING (2006)
Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
T Wunberg et al.
DRUG DISCOVERY TODAY (2006)
Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods
H Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Complex molecules: do they add value?
P Selzer et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2005)
Prediction of genotoxicity of chemical compounds by statistical learning methods
H Li et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2005)
Relationship of stereochemical and skeletal diversity of small molecules to cellular measurement space
YK Kim et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Hit and lead generation:: Beyond high-throughput screening
KH Bleicher et al.
NATURE REVIEWS DRUG DISCOVERY (2003)
Molecular shape diversity of combinatorial libraries: A prerequisite for broad bioactivity
WHB Sauer et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Selection criteria for drug-like compounds
I Muegge
MEDICINAL RESEARCH REVIEWS (2003)
A comparison of physiochemical property profiles of development and marketed oral drugs
MC Wenlock et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Combination of fingerprint-based similarity coefficients using data fusion
N Salim et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Neighborhood Behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for Neighborhood Behavior assessment of different in silico similarity metrics
D Horvath et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
A structure-permeability study of small drug-like molecules
T Fichert et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2003)
Property distributions: Differences between drugs, natural products, and molecules from combinatorial chemistry
M Feher et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Molecular properties that influence the oral bioavailability of drug candidates
DF Veber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Differential Shannon entropy analysis identifies molecular property descriptors that predict aqueous solubility of synthetic compounds with high accuracy in binary QSAR calculations
FL Stahura et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Differential shannon entropy as a sensitive measure of differences in database variability of molecular descriptors
JW Godden et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
Molecular complexity and its impact on the probability of finding leads for drug discovery
MM Hann et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
The E-state as the basis for molecular structure space definition and structure similarity
LH Hall et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)
Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations
JW Godden et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)