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  • 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.
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  • Fragment-based drug discovery using cryo-EM
    Cryo-EM maps can be used for structure-based drug design. • Cryo-EM can provide the throughput necessary to support fragment-based screening. • They present the first cryo-EM structure of the oncology target PKM2. • We discuss future developments that will enhance fragment-based drug discovery.
  • Voltage-Gated Sodium Channels:Structures, Functions and Molecular Modeling
    The structures and functions of VGSCs are briefly outlined. • The major binding sites and isoform-selective modulators of VGSCs are summarized. • The studies on the molecular modeling and CADD for VGSCs are reviewed.
  • Human ether-à-go-go-related potassium channel: exploring SAR to improve drug design
    hERG primary anti-target responsible for serious side-effects. • hERG structure–activity relationships, data and models. • hERG channels structure and pathophysiology. • Testing screening methods and CIPA guidelines. • hERG target with a role in cancer.
  • 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’
  • Pharmaceutical applications of cyclotides
    Cyclotides are cyclic peptides, present in several plant families, that show diverse biological properties. Structurally, cyclotides share a distinctive head-to-tail circular knotted topology of three disulfide bonds. This framework provides cyclotides with extraordinary resistance to thermal and chemical denaturation. There is increasing interest in the therapeutic potential of cyclotides, which combine several promising pharmaceutical properties, including binding affinity, target selectivity, and low toxicity towards healthy mammalian cells. Recently, cyclotides have been reported to be orally bioavailable and have proved to be amenable to modifications. Here, we provide an overview of the structure, properties, and pharmaceutical applications of cyclotides.
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