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Synthesis and biological evaluation of novel D-ring fused steroidal N(2)-substituted-1,2,3-triazoles† 新型 D 环融合甾体 N(2)-取代-1,2,3-三唑的合成与生物学评价。
IF 3.597
MedChemComm Pub Date : 2024-10-18 DOI: 10.1039/D4MD00297K
Branislava Tenjović, Sofija Bekić, Andjelka Ćelić, Edward Petri, Julia Scholda, Florian Kopp, Marija Sakač and Andrea Nikolić
{"title":"Synthesis and biological evaluation of novel D-ring fused steroidal N(2)-substituted-1,2,3-triazoles†","authors":"Branislava Tenjović, Sofija Bekić, Andjelka Ćelić, Edward Petri, Julia Scholda, Florian Kopp, Marija Sakač and Andrea Nikolić","doi":"10.1039/D4MD00297K","DOIUrl":"10.1039/D4MD00297K","url":null,"abstract":"<p >In this study, a series of 13 new D-ring fused steroidal <em>N</em>(2)-substituted-1,2,3-triazoles were synthesized, characterized and evaluated for their biological activities. The relative binding affinities of the synthesized compounds for the ligand-binding domains of estrogen receptors α and β, androgen receptor and glucocorticoid receptor demonstrated that androstane derivatives <strong>3a</strong> and <strong>3h</strong> and estratriene derivative <strong>4e</strong> showed highly specific and strong binding affinity for estrogen receptor β, while <strong>3b</strong>, <strong>3e</strong>, <strong>4a</strong> and <strong>4b</strong> displayed high binding affinity for the glucocorticoid receptor. The synthesized compounds were tested for their ability to inhibit aldo–keto reductases 1C3 and 1C4 <em>in vitro</em> by monitoring NADPH consumption using fluorescence spectroscopy. The most potent aldo–keto reductase 1C3 inhibitors were compounds <strong>3h</strong> (71.17%) and <strong>3f</strong> (69.9%). Moreover, a molecular docking study was carried out for compounds <strong>3f</strong> and <strong>3h</strong> against aldo–keto reductase 1C3 and results showed that compounds <strong>3h</strong> and <strong>3f</strong> could bind in the same site and orientation as EM1404. However, polar atoms in the triazole group enable additional hydrogen bonding deeper in SP1 with Tyr319, Tyr216 and the NADP<small><sup>+</sup></small> cofactor, which are not visible in the AKR1C3-EM1404 crystal structure. The synthesized compounds were screened for their anticancer activity against four cancer cell lines. Compound <strong>3f</strong> demonstrated moderate toxic effects across various cancer types, while displaying lower toxicity towards the healthy cell line. In summary, our findings indicate that <em>N</em>(2)-substituted-1,2,3-triazoles are high-affinity ligands for estrogen receptor β and glucocorticoid receptor, inhibitors of aldo–keto reductase 1C3 enzyme, and exhibit antiproliferative effects against cancer cells, suggesting that they could serve as scaffolds for anticancer drug development.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 232-246"},"PeriodicalIF":3.597,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
S-MGBs bearing amidine tail groups are potent, selective antiplasmodial agents† 带有脒尾基的 S-MGBs 是强效的选择性抗疟药物。
IF 3.597
MedChemComm Pub Date : 2024-10-16 DOI: 10.1039/D4MD00619D
Marina Perieteanu, Tayner Rodriguez Garzon, Leah M. C. McGee, Abedawn I. Khalaf, Colin J. Suckling, Rebecca Beveridge, Vicky M. Avery and Fraser J. Scott
{"title":"S-MGBs bearing amidine tail groups are potent, selective antiplasmodial agents†","authors":"Marina Perieteanu, Tayner Rodriguez Garzon, Leah M. C. McGee, Abedawn I. Khalaf, Colin J. Suckling, Rebecca Beveridge, Vicky M. Avery and Fraser J. Scott","doi":"10.1039/D4MD00619D","DOIUrl":"10.1039/D4MD00619D","url":null,"abstract":"<p >There were an estimated 249 million cases of malaria globally in 2022, causing approximately 608 000 deaths. Most of these are attributed to infection by <em>P. falciparum</em>. Strathclyde minor groove binders (S-MGBs) are a promising new class of anti-infective agent that have been shown to be effective against many infectious organisms, including <em>P. falciparum</em>. A panel of 25 S-MGBs was synthesised, including those bearing an amidine tail group, and their antiplasmodial activity against 3D7 and Dd2 strains was determined <em>in vitro</em> using an asexual <em>P. falciparum</em> imaging assay. Determination of activity against HEK293 cells allowed for selective cytotoxicity to be measured. DNA binding studies were carried out using native mass spectrometry and DNA thermal shift assays. A comparison of 3D7 (chloroquine sensitive) and Dd2 (chloroquine resistant) potency showed no evidence of cross-resistance across the S-MGB set. <strong>S-MGB-356</strong>, <strong>S-MGB-368</strong> and <strong>S-MGB-359</strong>, amidine tail containing S-MGBs, were identified as the most promising hit compounds based on their selectivity indices (HEK293/3D7) of &gt;612.6, &gt;335.8 and &gt;264.8, respectively. <strong>S-MGB-356</strong>, <strong>S-MGB-368</strong> and <strong>S-MGB-359</strong> were confirmed to bind to DNA as dimers, with gDNA thermal shifts (Δ<em>T</em><small><sub>m</sub></small>) of 12 °C, 3 °C and 16 °C, respectively. Together, these data demonstrate that amidine tail bearing S-MGBs are promising hit compounds against <em>P. falciparum</em>, and can be further optimised into lead compounds.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 412-419"},"PeriodicalIF":3.597,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11528320/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142568566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rapid identification of novel indolylarylsulfone derivatives as potent HIV-1 NNRTIs via miniaturized CuAAC click-chemistry-based combinatorial libraries 通过基于 CuAAC 点击化学的小型化组合文库,快速鉴定新型吲哚芳砜衍生物作为强效 HIV-1 NNRTIs。
IF 3.597
MedChemComm Pub Date : 2024-10-15 DOI: 10.1039/D4MD00469H
Ping Gao, Shu Song, Christophe Pannecouque, Erik De Clercq, Peng Zhan and Xinyong Liu
{"title":"Rapid identification of novel indolylarylsulfone derivatives as potent HIV-1 NNRTIs via miniaturized CuAAC click-chemistry-based combinatorial libraries","authors":"Ping Gao, Shu Song, Christophe Pannecouque, Erik De Clercq, Peng Zhan and Xinyong Liu","doi":"10.1039/D4MD00469H","DOIUrl":"10.1039/D4MD00469H","url":null,"abstract":"<p >This article presents the rapid identification of novel indolylarylsulfone (IAS) derivatives as potent non-nucleoside reverse transcriptase inhibitors (NNRTIs) for HIV-1 through a miniaturized click-chemistry-based combinatorial library approach. Utilizing copper(<small>I</small>)-catalyzed azide–alkyne cycloaddition (CuAAC), a reliable and biocompatible click chemistry technique, the researchers synthesized and characterized a series of IAS derivatives. Several compounds selected through the <em>in situ</em> enzyme inhibition assay demonstrated promising activity in subsequent cellular level tests. Notably, compound <strong>C1N4</strong> displayed the most potent anti-HIV-1 IIIB activity with an EC<small><sub>50</sub></small> of 0.024 μM and low cytotoxicity (CC<small><sub>50</sub></small> &gt; 215.88 μM). Molecular docking studies provided insights into the binding mode of these novel compounds within the NNIBP, aiding in the structure-based design of future NNRTIs. The findings underscore the potential of click chemistry in the discovery of new anti-HIV agents with improved efficacy and safety profiles.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 157-167"},"PeriodicalIF":3.597,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: computational design, synthesis, and assessment of 3-(4-(4-(1,3,4-oxadiazol-2-yl)-1H-imidazol-2-yl)phenyl)-1,2,4-oxadiazole derivatives as effective epidermal growth factor receptor inhibitors: a prospective strategy for anticancer therapy 更正:3-(4-(4-(1,3,4-恶二唑-2-基)-1H-咪唑-2-基)苯基)-1,2,4-恶二唑衍生物作为有效表皮生长因子受体抑制剂的计算设计、合成和评估:抗癌治疗的前瞻性策略。
IF 3.597
MedChemComm Pub Date : 2024-10-15 DOI: 10.1039/D4MD90040E
Nilesh Raghunath Khedkar, Milind Sindkhedkar and Alex Joseph
{"title":"Correction: computational design, synthesis, and assessment of 3-(4-(4-(1,3,4-oxadiazol-2-yl)-1H-imidazol-2-yl)phenyl)-1,2,4-oxadiazole derivatives as effective epidermal growth factor receptor inhibitors: a prospective strategy for anticancer therapy","authors":"Nilesh Raghunath Khedkar, Milind Sindkhedkar and Alex Joseph","doi":"10.1039/D4MD90040E","DOIUrl":"10.1039/D4MD90040E","url":null,"abstract":"<p >Correction for ‘Computational design, synthesis, and assessment of 3-(4-(4-(1,3,4-oxadiazol-2-yl)-1<em>H</em>-imidazol-2-yl)phenyl)-1,2,4-oxadiazole derivatives as effective epidermal growth factor receptor inhibitors: a prospective strategy for anticancer therapy’ by Nilesh Raghunath Khedkar <em>et al.</em>, <em>RSC Med. Chem.</em>, 2024, <strong>15</strong>, 1626–1639, https://doi.org/10.1039/D4MD00055B.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 11","pages":" 3912-3912"},"PeriodicalIF":3.597,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11474806/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ligand-centred phenotype-driven development of potent kinase inhibitors against oesophageal cancer† 以配体为中心,以表型为导向,开发针对食道癌的强效激酶抑制剂。
IF 3.597
MedChemComm Pub Date : 2024-10-15 DOI: 10.1039/D4MD00579A
Cecilia C. Ayala-Aguilera, Yang Ge, Álvaro Lorente-Macías, Benjamin N. Jones, Catherine Adam, Neil O. Carragher and Asier Unciti-Broceta
{"title":"Ligand-centred phenotype-driven development of potent kinase inhibitors against oesophageal cancer†","authors":"Cecilia C. Ayala-Aguilera, Yang Ge, Álvaro Lorente-Macías, Benjamin N. Jones, Catherine Adam, Neil O. Carragher and Asier Unciti-Broceta","doi":"10.1039/D4MD00579A","DOIUrl":"10.1039/D4MD00579A","url":null,"abstract":"<p >Oesophageal cancer (OC) is one of the leading causes of cancer-related deaths worldwide. Due in part to its high heterogeneity, OC prognosis remains poor despite the introduction of targeted and immunotherapy drugs. Although numerous kinases play a significant role in the oncogenesis and progression of OC, targeting kinases have shown so far limited therapeutic success. Based on our understanding of the pharmacological properties of the pyrazolo[3,4-<em>d</em>]pyrimidine scaffold and the complex biology of OC, we implemented a ligand-centred strategy combined with phenotypic screening to develop novel antiproliferative inhibitors against OC. This approach is specifically designed to accelerate the discovery of lead compounds in cancers of high molecular heterogeneity such as OC. In an iterative process driven by structure–antiproliferative activity relationships (SAARs), we synthesised and tested 54 novel pyrazolo[3,4-<em>d</em>]pyrimidine derivatives against OC cell lines. The lead compound <strong>2D7</strong> (a.k.a. eCCA352) induces pan-OC activity and cell cycle arrest in the submicromolar range and was determined to inhibit Aurora kinase A, providing a new starting point to develop anticancer targeted agents against OC.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 379-391"},"PeriodicalIF":3.597,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11528321/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142570976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Natural product-inspired [3 + 2] cycloaddition-based spirooxindoles as dual anticancer agents: synthesis, characterization, and biological evaluation by in vitro and in silico methods† 受天然产物启发的基于 [3 + 2] 环加成的螺氧化吲哚作为双重抗癌剂:通过体外和硅学方法进行合成、表征和生物学评价。
IF 3.597
MedChemComm Pub Date : 2024-10-11 DOI: 10.1039/D4MD00634H
Narayanasamy Nivetha, Jevid Don Hamid, Akshaya Simha N, Devanand Devegowda, Ramith Ramu and Sivan Velmathi
{"title":"Natural product-inspired [3 + 2] cycloaddition-based spirooxindoles as dual anticancer agents: synthesis, characterization, and biological evaluation by in vitro and in silico methods†","authors":"Narayanasamy Nivetha, Jevid Don Hamid, Akshaya Simha N, Devanand Devegowda, Ramith Ramu and Sivan Velmathi","doi":"10.1039/D4MD00634H","DOIUrl":"10.1039/D4MD00634H","url":null,"abstract":"<p >Breast and colorectal cancers are the most common tumors, with high recurrence and low survival rates. We designed and synthesized a series of spirooxindole pyrrolidinyl derivatives, which were further evaluated for anti-proliferative activity using MDA-MB-468 and HCT 15 cell lines. The best inhibitor of this class, compound <strong>6f</strong>, showed a very good inhibition potency, both on the MDA-MB-468 and HCT 15 cells as confirmed by molecular docking and molecular dynamic studies that predicted its binding mode into the active site of the targets. In summary, this study provided a new anti-proliferative derivative <strong>6f</strong> which is worthy of further research.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 137-156"},"PeriodicalIF":3.597,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Therapeutic upregulation of DNA repair pathways: strategies and small molecule activators DNA 修复途径的治疗性上调:策略和小分子激活剂。
IF 3.597
MedChemComm Pub Date : 2024-10-11 DOI: 10.1039/D4MD00673A
Juhyung Song, Cheoljun Park, Francis E. B. Cabanting and Yong Woong Jun
{"title":"Therapeutic upregulation of DNA repair pathways: strategies and small molecule activators","authors":"Juhyung Song, Cheoljun Park, Francis E. B. Cabanting and Yong Woong Jun","doi":"10.1039/D4MD00673A","DOIUrl":"10.1039/D4MD00673A","url":null,"abstract":"<p >DNA repair activity diminishes with age and genetic mutations, leading to a significantly increased risk of cancer and other diseases. Upregulating the DNA repair system has emerged as a potential strategy to mitigate disease susceptibility while minimizing cytotoxic side effects. However, enhancing DNA repair activity presents significant challenges due to the inherent inefficiency in activator screening processes. Additionally, pinpointing a critical target that can effectively upregulate overall repair processes is complicated as the available information is somewhat sporadic. In this review, we discuss potential therapeutic targets for upregulating DNA repair pathways, along with the chemical structures and properties of reported small-molecule activators. We also elaborate on the diverse mechanisms by which these targets modulate repair activity, highlighting the critical need for a comprehensive understanding to guide the development of more effective therapeutic strategies.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 12","pages":" 3970-3977"},"PeriodicalIF":3.597,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, synthesis and mechanistic insights into triclosan derived dimers as potential anti-plasmodials† 三氯生衍生二聚体作为潜在抗疟药物的设计、合成和机理研究。
IF 3.597
MedChemComm Pub Date : 2024-10-11 DOI: 10.1039/D4MD00494A
Shekhar, Shefali Chowdhary, Joel Mosnier, Isabelle Fonta, Bruno Pradines and Vipan Kumar
{"title":"Design, synthesis and mechanistic insights into triclosan derived dimers as potential anti-plasmodials†","authors":"Shekhar, Shefali Chowdhary, Joel Mosnier, Isabelle Fonta, Bruno Pradines and Vipan Kumar","doi":"10.1039/D4MD00494A","DOIUrl":"10.1039/D4MD00494A","url":null,"abstract":"<p >In pursuit of novel anti-plasmodial agents, a library of triclosan-based dimers both with and without a 1<em>H</em>-1,2,3 triazole core were designed and synthesized in order to achieve a multitargeted approach. <em>In vitro</em> assessment against chloroquine-susceptible (3D7) and resistant (W2) <em>P. falciparum</em> strains identified that two of the synthesized dimers containing triazole were the most potent in the series. The most potent of the synthesized compounds exhibited IC<small><sub>50</sub></small> values of 9.27 and 12.09 μM against the CQ-resistant (W2) and CQ-susceptible (3D7) strains of <em>P. falciparum</em>, with an RI of 0.77, suggesting little or no cross-resistance with CQ. Heme binding and molecular modelling studies revealed the most promising scaffold as a dual inhibitor for hemozoin formation and a <em>P. falciparum</em> chloroquine resistance transporter (<em>Pf</em>CRT), respectively. <em>In silico</em> studies of the most potent compound revealed that it shows better binding affinity with <em>Pf</em>ACP and <em>Pf</em>CRT compared to TCS. To the best of our knowledge, this is the first report of triclosan-based compounds demonstrating promising heme-inhibition behaviour, with binding values comparable to those of chloroquine (CQ).</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 2","pages":" 709-720"},"PeriodicalIF":3.597,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142507035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A decade of pyridine-containing heterocycles in US FDA approved drugs: a medicinal chemistry-based analysis 美国 FDA 批准药物中含吡啶杂环的十年:基于药物化学的分析。
IF 3.597
MedChemComm Pub Date : 2024-10-10 DOI: 10.1039/D4MD00632A
Ashish Ranjan Dwivedi, Shivani Jaiswal, Deepak Kukkar, Roshan Kumar, Thakur Gurjeet Singh, Mahendra Pratap Singh, Abhay M. Gaidhane, Sorabh Lakhanpal, K. Nagendra Prasad and Bhupinder Kumar
{"title":"A decade of pyridine-containing heterocycles in US FDA approved drugs: a medicinal chemistry-based analysis","authors":"Ashish Ranjan Dwivedi, Shivani Jaiswal, Deepak Kukkar, Roshan Kumar, Thakur Gurjeet Singh, Mahendra Pratap Singh, Abhay M. Gaidhane, Sorabh Lakhanpal, K. Nagendra Prasad and Bhupinder Kumar","doi":"10.1039/D4MD00632A","DOIUrl":"10.1039/D4MD00632A","url":null,"abstract":"<p >Heterocyclic scaffolds, particularly, pyridine-containing azaheterocycles, constitute a major part of the drugs approved in the past decade. In the present review, we explored the pyridine ring part of US FDA-approved small molecules (2014–2023). The analysis of the approved drugs bearing a pyridine ring revealed that a total of 54 drugs were approved. Among them, the significant number comprised the anticancer category (18 drugs, 33%), followed by drugs affecting the CNS system (11 drugs, 20%), which include drugs to treat migraines, Parkinsonism disorders, chemotherapeutic-induced nausea, insomnia, and ADHD or as CNS-acting analgesics or sedatives. Next, six drugs (11%) were also approved to treat rare conditions, followed by five drugs that affect the hematopoietic system. The analysis also revealed that drug approval was granted for antibiotics, antivirals, and antifungals, including drugs for the treatment of tropical and sub-tropical diseases. Primary drug targets explored were kinases, and the major metabolizing enzyme was CYP3A4. Further analysis of formulation types revealed that 50% of the approved drugs were tablets, followed by 17% capsules and 15% injections. Elemental analysis showed that most approved drugs contained sulfur, while fluorine was noted in 32 compounds. Therefore, the present review is a concerted effort to cover drugs bearing pyridine rings approved in the last decade and provide thorough discussion and commentary on their pharmacokinetics and pharmacodynamics aspects. Furthermore, in-depth structural and elemental analyses were explored, thus providing comprehensive guidance for medicinal chemists and scientists working in allied science domains.</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 1","pages":" 12-36"},"PeriodicalIF":3.597,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142568074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Introduction to the themed collection on ‘AI in Medicinal Chemistry’ 药物化学中的人工智能 "主题文集简介
IF 3.597
MedChemComm Pub Date : 2024-10-09 DOI: 10.1039/D4MD90035A
Jian Zhang, Ola Engkvist and Gerhard Hessler
{"title":"Introduction to the themed collection on ‘AI in Medicinal Chemistry’","authors":"Jian Zhang, Ola Engkvist and Gerhard Hessler","doi":"10.1039/D4MD90035A","DOIUrl":"https://doi.org/10.1039/D4MD90035A","url":null,"abstract":"<p >A graphical abstract is available for this content</p>","PeriodicalId":88,"journal":{"name":"MedChemComm","volume":" 10","pages":" 3284-3285"},"PeriodicalIF":3.597,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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