Challenges with multi-objective QSAR in drug discovery

Synthesis and cytotoxicity studies of newly designed benzyl-hydroquinone derivatives

(2018) Olivier Tasseau et al.   MEDICINAL CHEMISTRY RESEARCH

A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents

(2018) Yunierkis Perez-Castillo et al.   PLoS One

KNIME for reproducible cross-domain analysis of life science data

(2017) Alexander Fillbrunn et al.   JOURNAL OF BIOTECHNOLOGY

Central Nervous System Multiparameter Optimization Desirability: Application in Drug Discovery

(2016) Travis T. Wager et al.   ACS Chemical Neuroscience

Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space

(2016) Nicholas A. Meanwell   CHEMICAL RESEARCH IN TOXICOLOGY

Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches

(2016) Nikita Basant et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

The potential of immobilized artificial membrane chromatography to predict human oral absorption

(2016) Fotios Tsopelas et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling

(2016) Steven L Dixon et al.   Future Medicinal Chemistry

Does ‘Big Data’ exist in medicinal chemistry, and if so, how can it be harnessed?

(2016) Igor V Tetko et al.   Future Medicinal Chemistry

ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting

(2016) Ning-Ning Wang et al.   Journal of Chemical Information and Modeling

Understanding the Roles of the “Two QSARs”

(2016) Toshio Fujita et al.   Journal of Chemical Information and Modeling

Integrating in Silico and in Vitro Approaches To Predict Drug Accessibility to the Central Nervous System

(2016) Yan-Yan Zhang et al.   MOLECULAR PHARMACEUTICS

Synthesis of new 4-phenylpyrimidine-2(1 H )-thiones and their potency to inhibit COX-1 and COX-2

(2015) Werner Seebacher et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Multitasking models for quantitative structure–biological effect relationships: current status and future perspectives to speed up drug discovery

(2015) Alejandro Speck-Planche et al.   Expert Opinion on Drug Discovery

Template CoMFA Generates Single 3D-QSAR Models that, for Twelve of Twelve Biological Targets, Predict All ChEMBL-Tabulated Affinities

(2015) Richard D. Cramer   PLoS One

OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data

(2015) Angelo Vedani et al.   TOXICOLOGY LETTERS

Global Quantitative Structure–Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds

(2014) Robert P. Sheridan   Journal of Chemical Information and Modeling

The role of ligand efficiency metrics in drug discovery

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

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

(2013) Bruno O. Villoutreix 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

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Analysis of PPAR-α/γ Activity by Combining 2-D QSAR and Molecular Simulation

(2013) Theodosia Vallianatou et al.   Molecular Informatics

The Use of Rule-Based and QSPR Approaches in ADME Profiling: A Case Study on Caco-2 Permeability

(2013) Hai Pham-The et al.   Molecular Informatics

Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches

(2013) Marlene T. Kim et al.   PHARMACEUTICAL RESEARCH

Structure and dynamics of molecular networks: A novel paradigm of drug discovery

(2013) Peter Csermely et al.   PHARMACOLOGY & THERAPEUTICS

Cloud Infrastructures forIn SilicoDrug Discovery: Economic and Practical Aspects

(2013) Daniele D'Agostino et al.   Biomed Research International

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR?

(2012) Robert V. Swift et al.   Chemical Biology & Drug Design

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

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

(2012) Matthew D. Segall   CURRENT DRUG METABOLISM

Impact of Lipophilic Efficiency on Compound Quality

(2012) Ákos Tarcsay et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSPR in Oral Bioavailability: Specificity or Integrality?

(2012) M. A. Cabrera-Perez et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Desirability-Based Multi-Objective QSAR in Drug Discovery

(2012) Maykel Cruz-Monteagudo et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Quantifying the chemical beauty of drugs

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

Polypharmacology: drug discovery for the future

(2012) A Srinivas Reddy et al.   Expert Review of Clinical Pharmacology

Softening the Rule of Five—where to draw the line?

(2011) Joachim Petit et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Improving Drug Candidates by Design: A Focus on Physicochemical Properties As a Means of Improving Compound Disposition and Safety

(2011) Nicholas A. Meanwell   CHEMICAL RESEARCH IN TOXICOLOGY

Cloud Computing Approaches to Accelerate Drug Discovery Value Chain

(2011) Vibhav Garg et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Predictivity of Simulated ADME AutoQSAR Models over Time

(2011) Sarah L. Rodgers et al.   Molecular Informatics

In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach

(2011) Hai Pham The et al.   Molecular Informatics

Understanding drug-likeness

(2011) Oleg Ursu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4′-thioadenosines A3 Adenosine Receptor Agonists

(2010) Maykel Cruz-Monteagudo et al.   Chemical Biology & Drug Design

Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach

(2010) Chayan Acharya et al.   Current Computer-Aided Drug Design

Prediction of drug intestinal absorption by new linear and non-linear QSPR

(2010) Alan Talevi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models

(2010) Ernst Ahlberg Helgee et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   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

Using the Golden Triangle to optimize clearance and oral absorption

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

Drug Metabolism for the Perplexed Medicinal Chemist

(2009) Bernard Testa   CHEMISTRY & BIODIVERSITY

Improving Compound Quality throughin vitroandin silicoPhysicochemical Profiling

(2009) Han van de Waterbeemd   CHEMISTRY & BIODIVERSITY

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

A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

(2009) William WL Wong et al.   Journal of Cheminformatics

Multi-Objective Feature Selection in QSAR Using a Machine Learning Approach

(2009) Axel J. Soto et al.   Quantitative structure-activity relationships & combinatorial science

Physiochemical drug properties associated with in vivo toxicological outcomes

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

Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models

(2008) Kristian Birchall 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

QSAR: dead or alive?

(2008) Arthur M. Doweyko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology

MultiCASE Expert Systems and the REACH Initiative

(2008) Roustem D. Saiakhov et al.   TOXICOLOGY MECHANISMS AND METHODS

Are the Chemical Structures in Your QSAR Correct?

(2008) Douglas Young et al.   Quantitative structure-activity relationships & combinatorial science