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Hit me with your best shot: Integrated hit discovery for the next generation of drug targets 用你的绝招打我下一代药物靶点的综合命中发现。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-22 DOI: 10.1016/j.drudis.2024.104143
S. Neha Ashraf , J. Henry Blackwell , Geoffrey A. Holdgate , Simon C.C. Lucas , Alisa Solovyeva , R. Ian Storer , Benjamin C. Whitehurst
{"title":"Hit me with your best shot: Integrated hit discovery for the next generation of drug targets","authors":"S. Neha Ashraf ,&nbsp;J. Henry Blackwell ,&nbsp;Geoffrey A. Holdgate ,&nbsp;Simon C.C. Lucas ,&nbsp;Alisa Solovyeva ,&nbsp;R. Ian Storer ,&nbsp;Benjamin C. Whitehurst","doi":"10.1016/j.drudis.2024.104143","DOIUrl":"10.1016/j.drudis.2024.104143","url":null,"abstract":"<div><p>Identification of high-quality hit chemical matter is of vital importance to the success of drug discovery campaigns. However, this goal is becoming ever harder to achieve as the targets entering the portfolios of pharmaceutical and biotechnology companies are increasingly trending towards novel and traditionally challenging to drug. This demand has fuelled the development and adoption of numerous new screening approaches, whereby the contemporary hit identification toolbox comprises a growing number of orthogonal and complementary technologies including high-throughput screening, fragment-based ligand design, affinity screening (affinity-selection mass spectrometry, differential scanning fluorimetry, DNA-encoded library screening), as well as increasingly sophisticated computational predictive approaches. Herein we describe how an integrated strategy for hit discovery, whereby multiple hit identification techniques are tactically applied, selected in the context of target suitability and resource priority, represents an optimal and often essential approach to maximise the likelihood of identifying quality starting points from which to develop the next generation of medicines.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104143"},"PeriodicalIF":6.5,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142034737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploration of inhibitors targeting KIF18A with ploidy-specific lethality 探索以 KIF18A 为靶点的抑制剂，其致死率具有倍数特异性。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-19 DOI: 10.1016/j.drudis.2024.104142
Qingsong Chen , Xiangyang Le , Qianbin Li , Suyou Liu , Zhuo Chen
{"title":"Exploration of inhibitors targeting KIF18A with ploidy-specific lethality","authors":"Qingsong Chen ,&nbsp;Xiangyang Le ,&nbsp;Qianbin Li ,&nbsp;Suyou Liu ,&nbsp;Zhuo Chen","doi":"10.1016/j.drudis.2024.104142","DOIUrl":"10.1016/j.drudis.2024.104142","url":null,"abstract":"<div><p>Currently, various antimitotic inhibitors applied in tumor therapy. However, these inhibitors exhibit targeted toxicity to some extent. As a motor protein, kinesin family member 18A (KIF18A) is crucial to spindle formation and is associated with tumors exhibiting ploidy-specific characteristics such as chromosomal aneuploidy, whole-genome doubling (WGD), and chromosomal instability (CIN). Differing from traditional antimitotic targets, KIF18A exhibits tumor-specific selectivity. The functional loss or attenuation of KIF18A results in vulnerability of tumor cells with ploidy-specific characteristics, with lesser effects on diploid cells. Research on inhibitors targeting KIF18A with ploidy-specific lethality holds significant importance. This review provides a brief overview of the regulatory mechanisms of the ploidy-specific lethality target KIF18A and the research advancements in its inhibitors, aiming to facilitate the development of KIF18A inhibitors.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104142"},"PeriodicalIF":6.5,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142015828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Designed dualsteric modulators: A novel route for drug discovery 设计的双甾体调节剂：药物发现的新途径。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-19 DOI: 10.1016/j.drudis.2024.104141
Nuan Li , Guodong Zheng , Lili Fu , Ning Liu , Ting Chen , Shaoyong Lu
{"title":"Designed dualsteric modulators: A novel route for drug discovery","authors":"Nuan Li ,&nbsp;Guodong Zheng ,&nbsp;Lili Fu ,&nbsp;Ning Liu ,&nbsp;Ting Chen ,&nbsp;Shaoyong Lu","doi":"10.1016/j.drudis.2024.104141","DOIUrl":"10.1016/j.drudis.2024.104141","url":null,"abstract":"<div><p>Orthosteric and allosteric modulators, which constitute the majority of current drugs, bind to the orthosteric and allosteric sites of target proteins, respectively. However, the clinical efficacy of these agents is frequently compromised by poor selectivity or reduced potency. Dualsteric modulators feature two linked pharmacophores that bind to orthosteric and allosteric sites of the target proteins simultaneously, thereby offering a promising avenue to achieve both potency and specificity. In this review, we summarize recent structures available for dualsteric modulators in complex with their target proteins, elucidating detailed drug–target interactions and dualsteric action patterns. Moreover, we provide a design and optimization strategy for dualsteric modulators based on structure-based drug design approaches.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104141"},"PeriodicalIF":6.5,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142015827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Role of long noncoding RNAs in the regulation of alternative splicing in glioblastoma 长非编码 RNA 在胶质母细胞瘤替代剪接调控中的作用
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-19 DOI: 10.1016/j.drudis.2024.104140
Bhupender Yadav , Pooja Yadav , Sunita Yadav , Amit Kumar Pandey
{"title":"Role of long noncoding RNAs in the regulation of alternative splicing in glioblastoma","authors":"Bhupender Yadav ,&nbsp;Pooja Yadav ,&nbsp;Sunita Yadav ,&nbsp;Amit Kumar Pandey","doi":"10.1016/j.drudis.2024.104140","DOIUrl":"10.1016/j.drudis.2024.104140","url":null,"abstract":"<div><p>Glioblastoma multiforme (GBM) is a highly severe primary brain tumor. Despite extensive research, effective treatments remain elusive. Long noncoding RNAs (lncRNAs) play a significant role in both cancer and normal biology. They influence alternative splicing (AS), which is crucial in cancer. Advances in lncRNA-specific microarrays and next-generation sequencing have enhanced understanding of AS. Abnormal AS contributes to cancer invasion, metastasis, apoptosis, therapeutic resistance, and tumor development, including glioma. lncRNA-mediated AS affects several cellular signaling pathways, promoting or suppressing cancer malignancy. This review discusses the lncRNAs regulating AS in glioblastoma and their mechanisms.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104140"},"PeriodicalIF":6.5,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142015829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preclinical alternative drug discovery programs for monogenic rare diseases. Should small molecules or gene therapy be used? The case of hereditary spastic paraplegias 单基因罕见病的临床前替代药物发现计划。遗传性痉挛性截瘫案例。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-19 DOI: 10.1016/j.drudis.2024.104138
Matteo Rossi Sebastiano , Shinji Hadano , Fabrizia Cesca , Giuseppe Ermondi
{"title":"Preclinical alternative drug discovery programs for monogenic rare diseases. Should small molecules or gene therapy be used? The case of hereditary spastic paraplegias","authors":"Matteo Rossi Sebastiano ,&nbsp;Shinji Hadano ,&nbsp;Fabrizia Cesca ,&nbsp;Giuseppe Ermondi","doi":"10.1016/j.drudis.2024.104138","DOIUrl":"10.1016/j.drudis.2024.104138","url":null,"abstract":"<div><p>Patients diagnosed with rare diseases and their and families search desperately to organize drug discovery campaigns. Alternative models that differ from default paradigms offer real opportunities. There are, however, no clear guidelines for the development of such models, which reduces success rates and raises costs. We address the main challenges in making the discovery of new preclinical treatments more accessible, using rare hereditary paraplegia as a paradigmatic case. First, we discuss the necessary expertise, and the patients’ clinical and genetic data. Then, we revisit gene therapy, <em>de novo</em> drug development, and drug repurposing, discussing their applicability. Moreover, we explore a pool of recommended <em>in silico</em> tools for pathogenic variant and protein structure prediction, virtual screening, and experimental validation methods, discussing their strengths and weaknesses. Finally, we focus on successful case applications.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104138"},"PeriodicalIF":6.5,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359644624002630/pdfft?md5=e0a5c408341f6d771720acc04c266561&pid=1-s2.0-S1359644624002630-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141999059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning and natural language processing in clinical trial eligibility criteria parsing: a scoping review 临床试验资格标准解析中的机器学习和自然语言处理：范围综述。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-19 DOI: 10.1016/j.drudis.2024.104139
Klaudia Kantor , Mikołaj Morzy
{"title":"Machine learning and natural language processing in clinical trial eligibility criteria parsing: a scoping review","authors":"Klaudia Kantor ,&nbsp;Mikołaj Morzy","doi":"10.1016/j.drudis.2024.104139","DOIUrl":"10.1016/j.drudis.2024.104139","url":null,"abstract":"<div><p>Automatic eligibility criteria parsing in clinical trials is crucial for cohort recruitment leading to data validity and trial completion. Recent years have witnessed an explosion of powerful machine learning (ML) and natural language processing (NLP) models that can streamline the patient accrual process. In this PRISMA-based scoping review, we comprehensively evaluate existing literature on the application of ML/NLP models for parsing clinical trial eligibility criteria. The review covers 9160 papers published between 2000 and 2024, with 88 publications subjected to data charting along 17 dimensions. Our review indicates insufficient use of state-of-the-art artificial intelligence (AI) models in the analysis of clinical protocols.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104139"},"PeriodicalIF":6.5,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141999058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease? 蛋白质配体对接程序是否足以预测与 SARS-CoV-2 主蛋白酶结合的非共价配体的实验位置？
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-14 DOI: 10.1016/j.drudis.2024.104137
Ariadna Llop-Peiró , Guillem Macip , Santiago Garcia-Vallvé , Gerard Pujadas
{"title":"Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?","authors":"Ariadna Llop-Peiró ,&nbsp;Guillem Macip ,&nbsp;Santiago Garcia-Vallvé ,&nbsp;Gerard Pujadas","doi":"10.1016/j.drudis.2024.104137","DOIUrl":"10.1016/j.drudis.2024.104137","url":null,"abstract":"<div><p>Hundreds of virtual screening (VS) studies have targeted the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules that inhibit its proteolytic action. Most studies use AutoDock Vina or Glide methodologies [high-throughput VS (HTVS), standard precision (SP), or extra precision (XP)], independently or in a VS workflow. Moreover, the Protein Data Bank (PDB) includes multiple complexes between M-pro and various noncovalent ligands, providing an excellent benchmark for assessing the predictive capabilities of docking programs. Here, we analyze the ability of the three Glide methodologies and AutoDock Vina by using various target structures/preparations to predict the experimental poses of these complexes. Our aims are to optimize target setup and docking methodologies, minimize false positives, and maximize the identification of various chemotypes in a SARS-CoV-2 M-pro noncovalent inhibitor VS campaign.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104137"},"PeriodicalIF":6.5,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141994909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Promoting the social implementation of digital and mobile health: effects of regulation on user and non-user behavior in East Asia 促进数字和移动医疗的社会实施：监管对东亚用户和非用户行为的影响。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-06 DOI: 10.1016/j.drudis.2024.104136
Hanlin Feng , Makoto Niwa , Jianfei Cao , Karin Kurata , Shuo Zhang , Yenogjoo Lim , Tack Joong Kim , Xitong Guo , Itsuki Kageyama , Kota Kodama
{"title":"Promoting the social implementation of digital and mobile health: effects of regulation on user and non-user behavior in East Asia","authors":"Hanlin Feng ,&nbsp;Makoto Niwa ,&nbsp;Jianfei Cao ,&nbsp;Karin Kurata ,&nbsp;Shuo Zhang ,&nbsp;Yenogjoo Lim ,&nbsp;Tack Joong Kim ,&nbsp;Xitong Guo ,&nbsp;Itsuki Kageyama ,&nbsp;Kota Kodama","doi":"10.1016/j.drudis.2024.104136","DOIUrl":"10.1016/j.drudis.2024.104136","url":null,"abstract":"<div><p>This study conducted policy and regulation analyses and user acceptance surveys in three East Asian countries with developed telecommunication infrastructure (China, South Korea, and Japan) to determine the most effective way to implement mobile health (mHealth). Regional differences in users’ emphasis on the purpose of mHealth, including medical information referral or health management, appear to be influenced by regional regulation, thus making regulation analysis important when considering mHealth penetration strategies. Potential mHealth users have high expectations for medical information and correspondence, which is crucial for the pharmaceutical industry in terms of providing information and retaining patients. Furthermore, potential users are willing to use the system medically, which is beneficial to the pharmaceutical industry when introducing mHealth and prescriptions in combination.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 10","pages":"Article 104136"},"PeriodicalIF":6.5,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359644624002617/pdfft?md5=9f4bb18440e57af47ac64b4282921428&pid=1-s2.0-S1359644624002617-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141905296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative analysis of FDA approvals by top 20 pharma companies (2014–2023) 20 强制药公司获得 FDA 批准情况的比较分析（2014-2023 年）。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-05 DOI: 10.1016/j.drudis.2024.104128
Alexander Schuhmacher , Oliver Gassmann , Markus Hinder , Dominik Hartl
{"title":"Comparative analysis of FDA approvals by top 20 pharma companies (2014–2023)","authors":"Alexander Schuhmacher ,&nbsp;Oliver Gassmann ,&nbsp;Markus Hinder ,&nbsp;Dominik Hartl","doi":"10.1016/j.drudis.2024.104128","DOIUrl":"10.1016/j.drudis.2024.104128","url":null,"abstract":"<div><p>This article addresses the research and development (R&amp;D) productivity challenge of the pharmaceutical industry, focusing on United States Food and Drug Administration (FDA)-related new drug approvals of the top 20 pharmaceutical companies (2014–2023). We evaluated the degree of innovation in new drugs to determine the innovativeness of these leading companies. A key finding of our analysis is the decline in the number of new drugs approved by the FDA for these leading companies over the investigated time period. This trend suggests that some of the leading companies are losing ground in R&amp;D innovation, raising concerns about their ability to sustain competitive advantage, ensure long-term market success, and maintain viable business models.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 9","pages":"Article 104128"},"PeriodicalIF":6.5,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359644624002538/pdfft?md5=41432e6fdcef9771d76b188b79fa8261&pid=1-s2.0-S1359644624002538-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141887850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The efficacy and safety of eculizumab in patients and the role of C5 polymorphisms 依库珠单抗对患者的疗效和安全性以及 C5 多态性的作用。
IF 6.5 2区 医学
Drug Discovery Today Pub Date : 2024-08-05 DOI: 10.1016/j.drudis.2024.104134
Hendrikus Bernhard Bouwman , Henk-Jan Guchelaar
{"title":"The efficacy and safety of eculizumab in patients and the role of C5 polymorphisms","authors":"Hendrikus Bernhard Bouwman ,&nbsp;Henk-Jan Guchelaar","doi":"10.1016/j.drudis.2024.104134","DOIUrl":"10.1016/j.drudis.2024.104134","url":null,"abstract":"<div><p>Eculizumab is an orphan drug with indications for extremely rare autoimmune disorders. It is primarily prescribed for use in patients with paroxysmal nocturnal hemoglobinuria and atypical hemolytic uremic syndrome; but is also highly effective in the treatment of myasthenia gravis, among others. By binding to the C5 protein in the complement system, eculizumab effectively inhibits cellular hemolysis and autoimmune reactions. Despite this effective treatment, some patients reported no improvement in symptoms. Genetic sequencing revealed three distinct C5 mutations in the non-responders and these polymorphisms appeared to be most prevalent among Japanese, Korean and African populations. Here, we present an overview of the current and potential future applications of eculizumab, as well as the disadvantages of eculizumab treatment in patients with C5 polymorphisms.</p></div>","PeriodicalId":301,"journal":{"name":"Drug Discovery Today","volume":"29 9","pages":"Article 104134"},"PeriodicalIF":6.5,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1359644624002599/pdfft?md5=562239e012e6ef06aa266141b8daa288&pid=1-s2.0-S1359644624002599-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141900331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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