Advances in multiparameter optimization methods forde novodrug design

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations

(2013) Michael D. Shultz   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Setting expectations in molecular optimizations: Strengths and limitations of commonly used composite parameters

(2013) Michael D. Shultz   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Matched Molecular Pair Analysis in drug discovery

(2013) Alexander G. Dossetter et al.   DRUG DISCOVERY TODAY

Considering the impact drug-like properties have on the chance of success

(2013) Iskander Yusof et al.   DRUG DISCOVERY TODAY

Analyzing compound and project progress through multi-objective-based compound quality assessment

(2013) J Willem M Nissink et al.   Future Medicinal Chemistry

ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery

(2013) Derek A. Debe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Inflation of correlation in the pursuit of drug-likeness

(2013) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Improving the Plausibility of Success with Inefficient Metrics

(2013) Michael D. Shultz   ACS Medicinal Chemistry Letters

Molecular Property Filters Describing Pharmacokinetics and Drug Binding

(2012) A. T. Garcia-Sosa et al.   CURRENT MEDICINAL CHEMISTRY

Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties

(2012) Matthew D. Segall   CURRENT PHARMACEUTICAL DESIGN

Multi-Objective Evolutionary Design of Adenosine Receptor Ligands

(2012) Eelke van der Horst et al.   Journal of Chemical Information and Modeling

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates

(2011) Matthew Segall et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Enabling future drug discovery by de novo design

(2011) Markus Hartenfeller et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Evolving molecules using multi-objective optimization: applying to ADME/Tox

(2010) Sean Ekins et al.   DRUG DISCOVERY TODAY

Thermodynamics guided lead discovery and optimization

(2010) György G. Ferenczy et al.   DRUG DISCOVERY TODAY

Overcoming psychological barriers to good discovery decisions

(2010) Andrew T. Chadwick et al.   DRUG DISCOVERY TODAY

NovoFLAP: A Ligand-Based De Novo Design Approach for the Generation of Medicinally Relevant Ideas

(2010) James R. Damewood et al.   Journal of Chemical Information and Modeling

De Novo Design of a Picomolar Nonbasic 5-HT1BReceptor Antagonist

(2010) David A. Nugiel et al.   JOURNAL OF MEDICINAL CHEMISTRY

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The impact of aromatic ring count on compound developability – are too many aromatic rings a liability in drug design?

(2009) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification

(2009) John W. Raymond 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

Simple Size-Independent Measure of Ligand Efficiency

(2009) J. Willem M. Nissink   Journal of Chemical Information and Modeling

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY