Literature DB >> 26191353

Molecular Property Design: Does Everyone Get It?

Paul D Leeson1, Robert J Young2.   

Abstract

The principles of molecular property optimization in drug design have been understood for decades, yet much drug discovery activity today is conducted at the periphery of historical druglike property space. Lead optimization trajectories aimed at reducing physicochemical risk, assisted by ligand efficiency metrics, could help to reduce clinical attrition rates.

Year:  2015        PMID： 26191353      PMCID： PMC4499821          DOI： 10.1021/acsmedchemlett.5b00157

Source DB:  PubMed          Journal:  ACS Med Chem Lett        ISSN： 1948-5875            Impact factor:   4.345


  14 in total

1.  Hydrophobicity and central nervous system agents: on the principle of minimal hydrophobicity in drug design.

Authors:  C Hansch; J P Björkroth; A Leo
Journal:  J Pharm Sci       Date:  1987-09       Impact factor: 3.534

2.  Can the flow of medicines be improved? Fundamental pharmacokinetic and pharmacological principles toward improving Phase II survival.

Authors:  Paul Morgan; Piet H Van Der Graaf; John Arrowsmith; Doug E Feltner; Kira S Drummond; Craig D Wegner; Steve D A Street
Journal:  Drug Discov Today       Date:  2011-12-29       Impact factor: 7.851

Review 3.  The influence of the 'organizational factor' on compound quality in drug discovery.

Authors:  Paul D Leeson; Stephen A St-Gallay
Journal:  Nat Rev Drug Discov       Date:  2011-09-30       Impact factor: 84.694

4.  An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs.

Authors:  Emanuele Perola
Journal:  J Med Chem       Date:  2010-04-08       Impact factor: 7.446

Review 5.  The influence of drug-like concepts on decision-making in medicinal chemistry.

Authors:  Paul D Leeson; Brian Springthorpe
Journal:  Nat Rev Drug Discov       Date:  2007-11       Impact factor: 84.694

Review 6.  How well do medicinal chemists learn from experience?

Authors:  David R Cheshire
Journal:  Drug Discov Today       Date:  2011-06-15       Impact factor: 7.851

Review 7.  The role of ligand efficiency metrics in drug discovery.

Authors:  Andrew L Hopkins; György M Keserü; Paul D Leeson; David C Rees; Charles H Reynolds
Journal:  Nat Rev Drug Discov       Date:  2014-02       Impact factor: 84.694

Review 8.  Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework.

Authors:  David Cook; Dearg Brown; Robert Alexander; Ruth March; Paul Morgan; Gemma Satterthwaite; Menelas N Pangalos
Journal:  Nat Rev Drug Discov       Date:  2014-05-16       Impact factor: 84.694

9.  Potent cholesteryl ester transfer protein inhibitors of reduced lipophilicity: 1,1'-spiro-substituted hexahydrofuroquinoline derivatives.

Authors:  Thomas Trieselmann; Holger Wagner; Klaus Fuchs; Dieter Hamprecht; Daniela Berta; Paolo Cremonesi; Rüdiger Streicher; Gerd Luippold; Astrid Volz; Michael Markert; Herbert Nar
Journal:  J Med Chem       Date:  2014-10-27       Impact factor: 7.446

10.  What can we learn from the evolution of protein-ligand interactions to aid the design of new therapeutics?

Authors:  Alicia P Higueruelo; Adrian Schreyer; G Richard J Bickerton; Tom L Blundell; Will R Pitt
Journal:  PLoS One       Date:  2012-12-11       Impact factor: 3.240
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  20 in total

1.  Design of Potent and Orally Active GPR119 Agonists for the Treatment of Type II Diabetes.

Authors:  Ping Liu; Zhiyong Hu; Byron G DuBois; Christopher R Moyes; David N Hunter; Cheng Zhu; Nam Fung Kar; Yuping Zhu; Joie Garfunkle; Ling Kang; Gary Chicchi; Anka Ehrhardt; Andrea Woods; Toru Seo; Morgan Woods; Margaret van Heek; Karen H Dingley; Jianmei Pang; Gino M Salituro; Joyce Powell; Jenna L Terebetski; Viktor Hornak; Louis-Charles Campeau; Joe Lamberson; Fez Ujjainwalla; Michael Miller; Andrew Stamford; Harold B Wood; Timothy Kowalski; Ravi P Nargund; Scott D Edmondson
Journal:  ACS Med Chem Lett       Date:  2015-07-10       Impact factor: 4.345

2.  Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations.

Authors:  Kai Liu; Etsurou Watanabe; Hironori Kokubo
Journal:  J Comput Aided Mol Des       Date:  2017-01-10       Impact factor: 3.686

3.  Overcoming Fungal Echinocandin Resistance through Inhibition of the Non-essential Stress Kinase Yck2.

Authors:  Tavia Caplan; Álvaro Lorente-Macías; Peter J Stogios; Elena Evdokimova; Sabrina Hyde; Melanie A Wellington; Sean Liston; Kali R Iyer; Emily Puumala; Tanvi Shekhar-Guturja; Nicole Robbins; Alexei Savchenko; Damian J Krysan; Luke Whitesell; William J Zuercher; Leah E Cowen
Journal:  Cell Chem Biol       Date:  2020-01-07       Impact factor: 8.116

4.  Spirocycle MmpL3 Inhibitors with Improved hERG and Cytotoxicity Profiles as Inhibitors of Mycobacterium tuberculosis Growth.

Authors:  Peter C Ray; Margaret Huggett; Penelope A Turner; Malcolm Taylor; Laura A T Cleghorn; Julie Early; Anuradha Kumar; Shilah A Bonnett; Lindsay Flint; Douglas Joerss; James Johnson; Aaron Korkegian; Steven Mullen; Abraham L Moure; Susan H Davis; Dinakaran Murugesan; Michael Mathieson; Nicola Caldwell; Curtis A Engelhart; Dirk Schnappinger; Ola Epemolu; Fabio Zuccotto; Jennifer Riley; Paul Scullion; Laste Stojanovski; Lisa Massoudi; Gregory T Robertson; Anne J Lenaerts; Gail Freiberg; Dale J Kempf; Thierry Masquelin; Philip A Hipskind; Joshua Odingo; Kevin D Read; Simon R Green; Paul G Wyatt; Tanya Parish
Journal:  ACS Omega       Date:  2021-01-13

5.  Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.

Authors:  James H Thorpe; Ian D Wall; Robert H Sinnamon; Amy N Taylor; Robert A Stavenger
Journal:  Acta Crystallogr F Struct Biol Commun       Date:  2020-01-01       Impact factor: 1.056

6.  Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.

Authors:  Vishnu C Damalanka; Yunjeong Kim; Anushka C Galasiti Kankanamalage; Gerald H Lushington; Nurjahan Mehzabeen; Kevin P Battaile; Scott Lovell; Kyeong-Ok Chang; William C Groutas
Journal:  Eur J Med Chem       Date:  2016-12-21       Impact factor: 6.514

7.  Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks.

Authors:  Fabian Heider; Tatu Pantsar; Mark Kudolo; Francesco Ansideri; Angela De Simone; Letizia Pruccoli; Taiane Schneider; Marcia Inês Goettert; Andrea Tarozzi; Vincenza Andrisano; Stefan A Laufer; Pierre Koch
Journal:  ACS Med Chem Lett       Date:  2019-08-26       Impact factor: 4.345

8.  Trends in Hit-to-Lead Optimization Following DNA-Encoded Library Screens.

Authors:  Christopher A Reiher; David P Schuman; Nicholas Simmons; Scott E Wolkenberg
Journal:  ACS Med Chem Lett       Date:  2021-02-11       Impact factor: 4.345

Review 9.  A property-response perspective on modern toxicity assessment and drug toxicity index (DTI).

Authors:  Vaibhav A Dixit; Pragati Singh
Journal:  In Silico Pharmacol       Date:  2021-05-15

Review 10.  Physicochemical properties and Mycobacterium tuberculosis transporters: keys to efficacious antitubercular drugs?

Authors:  Elizabeth Fullam; Robert J Young
Journal:  RSC Med Chem       Date:  2020-12-07
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