Keyword

lead optimization

Description: A stage of medicinal chemistry in drug discovery that modifies promising compounds to improve potency, selectivity, safety, and pharmacokinetic properties.

Primary topic: Computational Drug Discovery Methods (42%)

OpenAlex ID: keywords/lead-optimization

Docking and scoring in virtual screening for drug discovery: methods and applications

2004 · Douglas B. Kitchen, Hélène Decornez, et al. · Nature Reviews Drug Discovery · 4,166

Interactions with Aromatic Rings in Chemical and Biological Recognition

2003 · Emmanuel A. Meyer, Ronald K. Castellano, et al. · Angewandte Chemie International Edition · 3,544

Principles of early drug discovery

2010 · JP Hughes, S Rees, et al. · British Journal of Pharmacology · 2,843

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Rings in Drugs

2014 · Richard D. Taylor, Malcolm MacCoss, et al. · Journal of Medicinal Chemistry · 2,556

C–H bond activation enables the rapid construction and late-stage diversification of functional molecules

2013 · Joanna Wencel-Delord, Frank Glorius · Nature Chemistry · 2,390

Ligand efficiency: a useful metric for lead selection

2004 · Andrew L. Hopkins, Colin R. Groom, et al. · Drug Discovery Today · 1,848

Identifying and Characterizing Binding Sites and Assessing Druggability

2009 · Thomas A. Halgren · Journal of Chemical Information and Modeling · 1,761

Strategies to Address Low Drug Solubility in Discovery and Development

2013 · Hywel D. Williams, Natalie L. Trevaskis, et al. · Pharmacological Reviews · 1,571

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

2011 · Laura M. Salonen, Manuel Ellermann, et al. · Angewandte Chemie International Edition · 1,541

Software for molecular docking: a review

2017 · Nataraj S. Pagadala, Khajamohiddin Syed, et al. · Biophysical Reviews · 1,518

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Drug–target residence time and its implications for lead optimization

2006 · Robert A. Copeland, David L. Pompliano, et al. · Nature Reviews Drug Discovery · 1,450

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

2018 · Hongbin Yang, Chaofeng Lou, et al. · Bioinformatics · 1,430

The Unique Role of Fluorine in the Design of Active Ingredients for Modern Crop Protection

2004 · Peter Jeschke · ChemBioChem · 1,339

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

2012 · Rainer Wilcken, Markus O. Zimmermann, et al. · Journal of Medicinal Chemistry · 1,335

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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2015 · Lingle Wang, Yujie Wu, et al. · Journal of the American Chemical Society · 1,299

Interfering with disease: a progress report on siRNA-based therapeutics

2007 · Antonin de Fougerolles, Hans-Peter Vornlocher, et al. · Nature Reviews Drug Discovery · 1,203

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Molecular Docking

2008 · Garrett M. Morris, Marguerita Lim-Wilby · Methods in molecular biology · 1,180

The role of ligand efficiency metrics in drug discovery

2014 · Andrew L. Hopkins, György M. Keserü, et al. · Nature Reviews Drug Discovery · 1,134

Artificial Intelligence in Pharmaceutical Technology and Drug Delivery Design

2023 · Lalitkumar K. Vora, Amol D. Gholap, et al. · Pharmaceutics · 1,064

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Hit and lead generation: beyond high-throughput screening

2003 · Konrad H. Bleicher, Hans-Joachim Böhm, et al. · Nature Reviews Drug Discovery · 1,056

“Multi-component Reactions : Emerging Chemistry in Drug Discovery” ‘From Xylocain to Crixivan’

2003 · Christopher Hulme, Vijay Gore · Current Medicinal Chemistry · 1,035

Pharmacophore modeling and applications in drug discovery: challenges and recent advances

2010 · Sheng-Yong Yang · Drug Discovery Today · 905

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

2013 · Peter Csermely, Tamás Korcsmáros, et al. · Pharmacology & Therapeutics · 893

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New Method for Fast and Accurate Binding‐site Identification and Analysis

2007 · Tom Halgren · Chemical Biology & Drug Design · 878

ADMET modeling approaches in drug discovery

2019 · Leonardo L.G. Ferreira, Adriano D. Andricopulo · Drug Discovery Today · 827

Works count: 7,315

Citation count: 231,300