Strategies of multi-objective optimization in drug discovery and development

Privileged scaffolds for library design and drug discovery

(2010) Matthew E Welsch et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

GAPE: An Improved Genetic Algorithm for Pharmacophore Elucidation

(2010) Gareth Jones   Journal of Chemical Information and Modeling

Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies

(2010) Prabu Manoharan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of (2,4-Dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design

(2010) Andrew J. Woodhead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency

(2010) Christopher W. Murray et al.   JOURNAL OF MEDICINAL CHEMISTRY

3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds

(2010) Julio Caballero   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Solid phase synthesis of a molecular library of pyrimidines, pyrazoles, and isoxazoles with biological potential

(2010) Giovanni Pellegrino et al.   TETRAHEDRON LETTERS

Application of desirability-based multi(bi)-objective optimization in the design of selective arylpiperazine derivates for the 5-HT1A serotonin receptor

(2009) A. Machado et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations

(2009) Eleanor J. Gardiner et al.   Journal of Chemical Information and Modeling

Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization

(2009) Orazio Nicolotti et al.   Journal of Chemical Information and Modeling

De Novo Drug Design Using Multiobjective Evolutionary Graphs

(2009) Christos A. Nicolaou et al.   Journal of Chemical Information and Modeling

LoFT: Similarity-Driven Multiobjective Focused Library Design

(2009) J. Robert Fischer et al.   Journal of Chemical Information and Modeling

Group decision-making model using fuzzy multiple attributes analysis for the evaluation of advanced manufacturing technology

(2008) Shian-Jong Chuu   FUZZY SETS AND SYSTEMS

An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors

(2008) Orazio Nicolotti et al.   Journal of Chemical Information and Modeling

Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization

(2008) Fabian Dey et al.   Journal of Chemical Information and Modeling

Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries

(2008) Maykel Cruz-Monteagudo et al.   JOURNAL OF COMBINATORIAL CHEMISTRY

Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

(2008) Maykel Cruz-Monteagudo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Using a staged multi-objective optimization approach to find selective pharmacophore models

(2008) Robert D. Clark et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Identification ofN-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design†

(2008) Paul G. Wyatt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity†

(2008) Steven Howard et al.   JOURNAL OF MEDICINAL CHEMISTRY