Medicinal Chemistry - Drug Discovery Today

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Why better databases are key to chemistry’s digital future
The Royal Society of Chemistry has announced that its near 180-year old archive of research insights have been made available for Text and Data Mining projects, but why is this important? Richard Kidd, Head of Chemistry Data at the Royal Society of Chemistry explores the significance.
The vanished mirror image
Photochemical deracemization of chiral compounds achieved. Enantiomeric molecules resemble each other like right and left hands. Both variants normally arise in chemical reactions. But frequently only one of the two forms is effectual in biology and medicine. Hitherto, completely converting this mixture into the desired enantiomer was deemed impossible. Deploying a photochemical method, a team from the Technical University of Munich (TUM) has now achieved this feat.
Elsevier launches new Reaxys Medicinal Chemistry to facilitate better connections between biological and chemical data
Highly intuitive search with the most advanced indexing and extraction of experimental data available will accelerate lead optimization in early drug discovery
Attracting and Training the Next Generation of Medicinal Chemists
By Steve Carney. Since I’ve been the Editor of Drug Discovery Today, I have made the conscious effort to include articles of interest to medicinal chemists in the Pharmaceutical and Biotech industries. Not least because Medicinal Chemists make up (still) a very significant proportion of the Pharma discovery community, but also because their efforts produce the lifeblood of the Pharma pipelines, although marginally less now with the advent and success of biological therapies.
TSRI Researchers Develop Versatile New Way to Build Molecules
Chemists at The Scripps Research Institute (TSRI) have devised a new and widely applicable technique for building potential drug molecules and other organic compounds.

Podcasts

Evotec strengthens and expands its Alliance Business
Dr Mark Ashton is Executive Vice President, Business Development of Evotec and is responsible for Evotec's commercial and partnering activities. Mark Whittaker is Senior Vice President Drug Discovery at Evotec where he manages a large drug discovery collaboration and the groups of computational chemistry and structural biology.
The Ubiquitin Story
In this podcast interview with Drug Discovery Today, Nobel Prize winner Professor Aaron Ciechanover will talk about his career, his Nobel Prize-winning discovery of the UPS, and the extraordinary opportunities and challenges for drug discovery in this area.
Califf, Behrman and Kramer discuss the Clinical Trials Transformation Initiative.
Download the Califf, Behrman and Kramer podcast as an mp3 file
Dr Brent Vose outlines AstraZeneca's oncology pipeline.
Download the Dr. Brent Vose podcast as an mp3 file

Webinars

The Promise of Epigenetics in Early Stage Drug Discovery
Epigenetic targets are exciting to drug discovery scientists because they hold great potential across a wide spectrum of therapeutic areas. The field of epigenetics focuses on the investigation of enzymes that alter gene expression through modification of their target substrates, usually through the addition or removal of methyl or acetyl groups. High-throughput assays to identify agents capable of modifying the action of such enzyme targets has, in the past, proven to be challenging due to the relatively small molecular alterations in addition to the possibility of sequential modifications, leading to multiple end products. As such, high-throughput bioassays that allow the direct, concurrent quantification of multiple modification states are attractive. The RapidFire platform enables high-throughput mass spectrometric analysis of native molecules from in vitro reactions by performing on-line desalting in seconds, as opposed to HPLC, which requires minutes. Moreover, the RapidFire system can be connected to any mass spectrometer providing unparalleled versatility in reaction detection.
Integrated Quant / Qual for In-vivo Discovery Bioanalysis using Hybrid Quadrupole-Time-of-Flight Mass Spectrometry
Ultra high performance liquid chromatography (UHPLC) coupled with orthogonal acceleration hybrid quadrupole-time-of-flight (QqTOF) mass spectrometry is an emerging technique offering new strategies for the efficient screening of new chemical entities (NCE) and related molecules at the early discovery stage within the pharmaceutical industry.
Drug Delivery: enabling technology for discovery and development
The integration of pharmacodynamic and pharmacokinetic parameters in non clinical pharmacology studies is a key aspect in drug discovery for efficacy and safety assessment, in the particular for the translation from the non clinical to the clinical field. Modeling the profile of plasma exposure achieved with the intended therapeutic route often requires the use of intravenous infusion. In addition, in most cases infusion parameters (infusion rate, volume, duration and sequences) need to be customized to achieve the appropriate pattern of plasma drug exposure. When pharmacodynamic parameters are recorded by telemetry, the use of implantable pumps rather than external pumps is necessary to preserve the improvement in physiological data recording offered by telemetry.
Part 2: How has HR-MS technology fundamentally changed the way we study drug biotransformation and disposition?
AB SCIEX is proud to present the 2nd installment of a Global 4-Part Live Webinar Series exploring novel and dynamic workflows for Metabolite Identification & Drug Metabolism solutions as it pertains to the 4 main stages of the drug discovery and development paradigm, Lead Discovery, Late Stage Discovery, Early Development and Late Stage Development. Part 2 of this webinar series will focus on how HRMS technology has fundamentally changed the way metabolite biotransformations are investigated in Lead Discovery.

Features

Learning lessons from drugs that haverecently entered the market
In this article, the most downloaded of Q2 2011, Simon Teague outlines that the key determinants for success in drug discovery can be defined by studying recently launched drugs.
The graphical representation of ADME-related molecule properties for medicinal chemists
In this article, the most downloaded of Q1 2011, Timothy J. Ritchie, Peter Ertl and Richard Lewis review various approaches that have been used to represent molecule properties graphically in the context of oral ‘drug likeness’, with the goal of improving the decision making of medicinal chemists during the drug discovery process.
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
The most downloaded article from Drug Discovery Today in Q2 2010 was by Sheng-Yong Yang and deals with the application of pharmacophore modeling to drug discovery.
Visualizing the drug target landscape Visualizing the drug target landscape
This article, by Stephen J. Campbell, Anna Gaulton, Jason Marshall, Dmitri Bichko, Sid Martin, Cory Brouwer1 and Lee Harland was the most downloaded article of Q1 2010. It deals with tools to integrate biological, chemical and clinical resources.

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Medicinal Chemistry Strategies for the Discovery of Antivirals Targeting to Influenza Virus PB2 Cap-binding Domain
This review covers the strategies and challenges in the discovery and development of small-molecule inhibitors for the influenza A PB2 cap-binding domain.
De novo Molecular Design and Generative Models
De novo molecular design methodologies can propose sensible and novel chemical structures. These technologies have a rich history and machine learning now offers the potential to enhance objective molecular design and augment current medicinal chemistry practices
Developing inhaled drugs for respiratory diseases a medicinal chemistry perspective
Inhaled drug delivery is crucial, but challenging, for many respiratory diseases. Medicinal chemists should follow guidelines aiding inhaled drug design to optimise their chances of downstream success
Designing Small Molecules for Therapeutic Success A Contemporary Perspective
How can drug design strategies evolve to improve the productivity of pharmaceutical R&D when most failures are currently related to late-stage target-based attrition in the clinic?
Sprinkling the pixie dust: reflections on innovation and innovators in medicinal chemistry and drug discovery
Practical suggestions for enhancing innovation by managers and bench scientists in medicinal chemistry and drug discovery are discussed: ‘sprinkling pixie dust’

25 Hottest Articles

Peptide therapeutics: current status and future directions • Review article
Drug Discovery Today, Volume 20, Issue 1, Pages 122-128 | Fosgerau, K.; Hoffmann, T.
Bispecific antibodies • Review article
Drug Discovery Today, Volume 20, Issue 7, Pages 838-847 | Kontermann, R.E.; Brinkmann, U.
Designing novel building blocks is an overlooked strategy to improve compound quality • Review article
Drug Discovery Today, Volume 20, Issue 1, January 2015, Pages 11-17 | Goldberg, F.W.; Kettle, J.G.; Kogej, T.; Perry, M.W.D.; Tomkinson, N.P.
The road ahead for large pharma: long-term science and innovation • Editorial
Drug Discovery Today, Volume 14, Issue 9-10, May 2009, Pages 439-441 | Lundberg, J.M.; Reilly, C.
The impact of aromatic ring count on compound developability - are too many aromatic rings a liability in drug design? • Review article
Drug Discovery Today, Volume 14, Issue 21-22, November 2009, Pages 1011-1020 | Ritchie, T.J.; Macdonald, S.J.F.

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