CHEMOINFORMATICS IN LEAD OPTIMIZATION

[1]  Y. Martin,et al.  A practitioner's perspective of the role of quantitative structure-activity analysis in medicinal chemistry. , 1981, Journal of medicinal chemistry.

[2]  Matthew D Segall,et al.  Multi-parameter optimization: identifying high quality compounds with a balance of properties. , 2012, Current pharmaceutical design.

[3]  W. Jaffe Pareto Translated: A Review Article , 1972 .

[4]  Y. Martin,et al.  Mathematical considerations in series design. , 1979, Journal of medicinal chemistry.

[5]  P. N. Craig,et al.  Interdependence between physical parameters and selection of substituent groups for correlation studies. , 1971, Journal of medicinal chemistry.

[6]  Peter Willett,et al.  Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design. , 2008, Journal of medicinal chemistry.

[7]  Nicholas I. Fisher,et al.  Bump hunting in high-dimensional data , 1999, Stat. Comput..

[8]  Ross McGuire,et al.  A molecular informatics view on best practice in multi-parameter compound optimization. , 2011, Drug discovery today.

[9]  J. Hughes,et al.  Physiochemical drug properties associated with in vivo toxicological outcomes. , 2008, Bioorganic & medicinal chemistry letters.

[10]  J. Topliss,et al.  Utilization of operational schemes for analog synthesis in drug design. , 1972, Journal of medicinal chemistry.

[11]  Jürgen Bajorath,et al.  Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure-Activity Relationships in Analog Series , 2009, J. Chem. Inf. Model..

[12]  Alan B. Forsythe,et al.  Strategy in drug design. Cluster anlysis as an aid in the selection of substituents , 1973 .

[13]  Stephen R. Johnson,et al.  Molecular properties that influence the oral bioavailability of drug candidates. , 2002, Journal of medicinal chemistry.

[14]  Philip Smith,et al.  Lead optimization in 12 months? True confessions of a chemistry team. , 2001, Drug discovery today.

[15]  C. Humblet,et al.  Escape from flatland: increasing saturation as an approach to improving clinical success. , 2009, Journal of medicinal chemistry.

[16]  E G Maliski,et al.  The whole molecule design approach to drug discovery. , 1992, Drug design and discovery.

[17]  Peter J. Fleming,et al.  Combinatorial Library Design Using a Multiobjective Genetic Algorithm , 2002, J. Chem. Inf. Comput. Sci..

[18]  Günter Gauglitz,et al.  Glossary of terms used in biomolecular screening (IUPAC Recommendations 2011) , 2011 .

[19]  Voikhard Austel 2n‐Factorial Schemes in Drug Design Extensions Increasing Versatility , 1983 .

[20]  Ian Hughes,et al.  Automated Lead Optimization of MMP-12 Inhibitors Using a Genetic Algorithm. , 2011, ACS medicinal chemistry letters.

[21]  F Darvas,et al.  Application of the sequential simplex method in designing drug analogs. , 1974, Journal of medicinal chemistry.

[22]  Sean Ekins,et al.  Evolving molecules using multi-objective optimization: applying to ADME/Tox. , 2010, Drug discovery today.

[23]  G. V. Paolini,et al.  Quantifying the chemical beauty of drugs. , 2012, Nature chemistry.

[24]  C. Hansch,et al.  p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure , 1964 .

[25]  Matthew Segall,et al.  Beyond Profiling: Using ADMET Models to Guide Decisions , 2009, Chemistry & biodiversity.

[26]  J. Bajorath,et al.  SAR index: quantifying the nature of structure-activity relationships. , 2007, Journal of medicinal chemistry.

[27]  Peter Ertl,et al.  The graphical representation of ADME-related molecule properties for medicinal chemists. , 2011, Drug discovery today.

[28]  John Bradshaw,et al.  Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , 1998, J. Chem. Inf. Comput. Sci..

[29]  Jürgen Bajorath,et al.  Exploring activity cliffs in medicinal chemistry. , 2012, Journal of medicinal chemistry.