Medicinal chemistry for 2020

Functional potencies of dopamine agonists and antagonists at human dopamine D2 and D3 receptors

(2011) Yoshihiro Tadori et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Effectiveness of 2D fingerprints for scaffold hopping

(2011) Eleanor J Gardiner et al.   Future Medicinal Chemistry

Conformationally Constrained Peptides from CD2 To Modulate Protein–Protein Interactions between CD2 and CD58

(2011) Ameya Gokhale et al.   JOURNAL OF MEDICINAL CHEMISTRY

World Antibody Drug Conjugate Summit Europe

(2011) Alain Beck et al.   mAbs

Pfizer slashes R&D

(2011) Daniel Cressey   NATURE

Drug buddies

(2011) Heidi Ledford   NATURE

Traditional drug-discovery model ripe for reform

(2011) Daniel Cressey   NATURE

Drug discovery: A question of library design

(2011) Philip J. Hajduk et al.   NATURE

Pfizer reaches out to academia—again

(2011) Mark Ratner   NATURE BIOTECHNOLOGY

Green energy from a blue polymer

(2011) Mario Leclerc et al.   NATURE MATERIALS

Application of isothermal titration calorimetry and column chromatography for identification of biomolecular targets

(2011) Xingding Zhou et al.   Nature Protocols

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY

Susan Desmond-Hellmann

(2011)   NATURE REVIEWS DRUG DISCOVERY

Learning lessons from Pfizer's $800 million failure

(2011)   NATURE REVIEWS DRUG DISCOVERY

A stronger role for science

(2011)   NATURE REVIEWS DRUG DISCOVERY

Valuation benefits of structure-enabled drug discovery

(2011) Nigel Borshell et al.   NATURE REVIEWS DRUG DISCOVERY

News in brief

(2011)   NATURE REVIEWS DRUG DISCOVERY

'Pharmers' hope for first plant drug harvest

(2011) Alisa Opar   NATURE REVIEWS DRUG DISCOVERY

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron et al.   NATURE REVIEWS DRUG DISCOVERY

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

The Role of Public-Sector Research in the Discovery of Drugs and Vaccines

(2011) Ashley J. Stevens et al.   NEW ENGLAND JOURNAL OF MEDICINE

Route to three-dimensional fragments using diversity-oriented synthesis

(2011) A. W. Hung et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A structure-based benchmark for protein-protein binding affinity

(2011) Panagiotis L. Kastritis et al.   PROTEIN SCIENCE

Treatment of HER2-overexpressing breast cancer

(2010) J. Baselga   ANNALS OF ONCOLOGY

Relationships between Structural Dynamics and Functional Kinetics in Oligomeric Membrane Receptors

(2010) Stuart J. Edelstein et al.   BIOPHYSICAL JOURNAL

TSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features

(2010) Daniel L Clinciu et al.   BMC GENOMICS

Drugging challenging targets using fragment-based approaches

(2010) Anthony G Coyne et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

The future of discovery chemistry: quo vadis? Academic to industrial – the maturation of medicinal chemistry to chemical biology

(2010) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

Use of in Vitro HTS-Derived Concentration–Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in Vivo Toxicity

(2010) Alexander Sedykh et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

When analoging is not enough: scaffold discovery in medicinal chemistry

(2010) Hongyu Zhao et al.   Expert Opinion on Drug Discovery

Advances in 2D fingerprint similarity searching

(2010) Hanna Geppert et al.   Expert Opinion on Drug Discovery

Targeting protein–protein interactions for therapeutic intervention: a challenge for the future

(2010) Giovanna Zinzalla et al.   Future Medicinal Chemistry

The evolving nature of chemical education: challenges and opportunities

(2010) Michael P Doyle   Future Medicinal Chemistry

Using peptides to study protein–protein interactions

(2010) Hadar Benyamini et al.   Future Medicinal Chemistry

Computational medicinal chemistry in fragment-based drug discovery: what, how and when

(2010) Obdulia Rabal et al.   Future Medicinal Chemistry

Coarse Grained Molecular Dynamics Simulations of Transmembrane Protein-Lipid Systems

(2010) Peter Spijker et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Spatial Structure of the Transmembrane Domain Heterodimer of ErbB1 and ErbB2 Receptor Tyrosine Kinases

(2010) Konstantin S. Mineev et al.   JOURNAL OF MOLECULAR BIOLOGY

iWRAP: An Interface Threading Approach with Application to Prediction of Cancer-Related Protein–Protein Interactions

(2010) Raghavendra Hosur et al.   JOURNAL OF MOLECULAR BIOLOGY

Distinct Biological Network Properties between the Targets of Natural Products and Disease Genes

(2010) Vlado Dančík et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Novel Pyrrolopyrimidine-Based α-Helix Mimetics: Cell-Permeable Inhibitors of Protein−Protein Interactions

(2010) Ji Hoon Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Human immunoglobulin allotypes

(2010) Roy Jefferis et al.   mAbs

The immunogenicity of humanized and fully human antibodies

(2010) Fiona A. Harding et al.   mAbs

When simple agonism is not enough: Emerging modalities of GPCR ligands

(2010) Nicola J. Smith et al.   MOLECULAR AND CELLULAR ENDOCRINOLOGY

Magic bullets in nature's arsenal

(2010) Joshua A Kritzer   Nature Chemical Biology

The MCL-1 BH3 helix is an exclusive MCL-1 inhibitor and apoptosis sensitizer

(2010) Michelle L Stewart et al.   Nature Chemical Biology

The HADDOCK web server for data-driven biomolecular docking

(2010) Sjoerd J de Vries et al.   Nature Protocols

NIH encourages translational collaboration with industry

(2010) Meredith Wadman   NATURE REVIEWS DRUG DISCOVERY

The case for entrepreneurship in R&D in the pharmaceutical industry

(2010) Frank L. Douglas et al.   NATURE REVIEWS DRUG DISCOVERY

A Wellcome experiment in seeding drug discovery

(2010)   NATURE REVIEWS DRUG DISCOVERY

Francis Collins

(2010)   NATURE REVIEWS DRUG DISCOVERY

Development trends for human monoclonal antibody therapeutics

(2010) Aaron L. Nelson et al.   NATURE REVIEWS DRUG DISCOVERY

Antibody–drug conjugates for cancer: poised to deliver?

(2010) Bethan Hughes   NATURE REVIEWS DRUG DISCOVERY

Competitiveness in follow-on drug R&D: a race or imitation?

(2010) Joseph A. DiMasi et al.   NATURE REVIEWS DRUG DISCOVERY

Developing drug prototypes: pharmacology replaces safety and tolerability?

(2010) Adam F. Cohen   NATURE REVIEWS DRUG DISCOVERY

Catching a protein in the act

(2010) G. Hummer   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

 -Blocker drugs mediate calcium signaling in native central nervous system neurons by  -arrestin-biased agonism

(2010) A. V. Tzingounis et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Predicting kinetic constants of protein-protein interactions based on structural properties

(2010) Hongjun Bai et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Strategies to prolong the plasma residence time of peptide drugs

(2010) Lisa Pollaro et al.   MedChemComm

Design of a High Fragment Efficiency Library by Molecular Graph Theory

(2010) Jennifer Venhorst et al.   ACS Medicinal Chemistry Letters

Fragment Screening by Surface Plasmon Resonance

(2010) Iva Navratilova et al.   ACS Medicinal Chemistry Letters

Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods

(2010) Christelle Reynès et al.   PLoS Computational Biology

High-Resolution Microspectroscopy of Plasmonic Nanostructures for Miniaturized Biosensing

(2009) Andreas B. Dahlin et al.   ANALYTICAL CHEMISTRY

Probing the amyloid-β(1–40) fibril environment with substituted tryptophan residues

(2009) Jillienne C. Touchette et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Identification of computational hot spots in protein interfaces: combining solvent accessibility and inter-residue potentials improves the accuracy

(2009) Nurcan Tuncbag et al.   BIOINFORMATICS

Atomistic Insights into Regulatory Mechanisms of the HER2 Tyrosine Kinase Domain: A Molecular Dynamics Study

(2009) Shannon E. Telesco et al.   BIOPHYSICAL JOURNAL

Drug development cost estimates hard to swallow

(2009) R. Collier   CANADIAN MEDICAL ASSOCIATION JOURNAL

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Structural Alerts, Reactive Metabolites, and Protein Covalent Binding: How Reliable Are These Attributes as Predictors of Drug Toxicity?

(2009) Amit S. Kalgutkar et al.   CHEMISTRY & BIODIVERSITY

Antibody-Drug Conjugate Targets

(2009) B. Teicher   CURRENT CANCER DRUG TARGETS

Rationalizing the chemical space of protein–protein interaction inhibitors

(2009) Olivier Sperandio et al.   DRUG DISCOVERY TODAY

The dopaminergic stabilizers pridopidine (ACR16) and (−)-OSU6162 display dopamine D2 receptor antagonism and fast receptor dissociation properties

(2009) Tino Dyhring et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching

(2009) Ning Yu et al.   Journal of Chemical Information and Modeling

Better than Random? The Chemotype Enrichment Problem

(2009) Mark D. Mackey et al.   Journal of Chemical Information and Modeling

Drug and Drug Candidate Building Block Analysis

(2009) Junmei Wang et al.   Journal of Chemical Information and Modeling

Design of β-Hairpin Peptides for Modulation of Cell Adhesion by β-Turn Constraint

(2009) Sumana Giddu et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Selective Account of Effective Paradigms and Significant Outcomes in the Discovery of Inspirational Marine Natural Products⊥†

(2009) Koneni V. Sashidhara et al.   JOURNAL OF NATURAL PRODUCTS

Molecular diversity by design

(2009) Stuart L. Schreiber   NATURE

Translational medicine

(2009)   NATURE REVIEWS DRUG DISCOVERY

Drug Discovery and Natural Products: End of an Era or an Endless Frontier?

(2009) J. W.-H. Li et al.   SCIENCE

The importance of discerning shape in molecular pharmacology

(2009) Sandhya Kortagere et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Synthesis of Natural-Product-Like Molecules with Over Eighty Distinct Scaffolds

(2008) Daniel Morton et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure-Based View of Epidermal Growth Factor Receptor Regulation

(2008) Kathryn M. Ferguson   Annual Review of Biophysics

Residence Time of Receptor−Ligand Complexes and Its Effect on Biological Function

(2008) Peter J. Tummino et al.   BIOCHEMISTRY

REACH Coarse-Grained Biomolecular Simulation: Transferability between Different Protein Structural Classes

(2008) Kei Moritsugu et al.   BIOPHYSICAL JOURNAL

The FF domains of yeast U1 snRNP protein Prp40 mediate interactions with Luc7 and Snu71

(2008) Claudia Ester et al.   BMC BIOCHEMISTRY

Discovering and improving novel peptide therapeutics

(2008) D MCGREGOR   CURRENT OPINION IN PHARMACOLOGY

Predicting 3D Structures of Protein-Protein Complexes

(2008) Ilya Vakser et al.   CURRENT PHARMACEUTICAL BIOTECHNOLOGY

Do enthalpy and entropy distinguish first in class from best in class?

(2008) E FREIRE   DRUG DISCOVERY TODAY

Drug discovery: new models for industry–academic partnerships

(2008) Cathy J. Tralau-Stewart et al.   DRUG DISCOVERY TODAY

Predicting druggable binding sites at the protein–protein interface

(2008) Jonathan C. Fuller et al.   DRUG DISCOVERY TODAY

Lead generation: reality check on commonly held views

(2008) Nader Fotouhi et al.   Expert Opinion on Drug Discovery

Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins†

(2008) Paul Maragakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Economic issues with follow-on protein products

(2008) Michael Lanthier et al.   NATURE REVIEWS DRUG DISCOVERY

Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening

(2008) Yusuf Tanrikulu et al.   NATURE REVIEWS DRUG DISCOVERY

Wellcome boost for open-access chemistry

(2008) Sarah Houlton   NATURE REVIEWS DRUG DISCOVERY

PIPs: human protein-protein interaction prediction database

(2008) M. D. McDowall et al.   NUCLEIC ACIDS RESEARCH

The oxazolidinone antibiotics perturb the ribosomal peptidyl-transferase center and effect tRNA positioning

(2008) D. N. Wilson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Estimating the size of the human interactome

(2008) M. P. H. Stumpf et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Towards the Optimal Screening Collection: A Synthesis Strategy

(2007) Thomas E. Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Strategies and tactics for optimizing the Hit-to-Lead process and beyond—A computational chemistry perspective

(2007) C MANLY et al.   DRUG DISCOVERY TODAY

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

(2007) G WOLBER   DRUG DISCOVERY TODAY

Protein therapeutics: a summary and pharmacological classification

(2007) Benjamin Leader et al.   NATURE REVIEWS DRUG DISCOVERY