 Drug Design
"Drug Design" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus,
MeSH (Medical Subject Headings). Descriptors are arranged in a hierarchical structure,
which enables searching at various levels of specificity.
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
| Descriptor ID |
D015195
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| MeSH Number(s) |
E05.295.500 H01.158.703.007.675.500 H01.181.466.675.500
|
| Concept/Terms |
Drug Design- Drug Design
- Design, Drug
- Designs, Drug
- Drug Designs
Drug Modeling- Drug Modeling
- Drug Modelings
- Modeling, Drug
- Modelings, Drug
|
Below are MeSH descriptors whose meaning is more general than "Drug Design".
Below are MeSH descriptors whose meaning is more specific than "Drug Design".
This graph shows the total number of publications written about "Drug Design" by people in UAMS Profiles by year, and whether "Drug Design" was a major or minor topic of these publications.
To see the data from this visualization as text, click here.
| Year | Major Topic | Minor Topic | Total |
|---|
| 2021 | 1 | 1 | 2 | | 2020 | 4 | 3 | 7 | | 2019 | 0 | 3 | 3 | | 2018 | 1 | 4 | 5 | | 2016 | 3 | 2 | 5 | | 2015 | 4 | 6 | 10 | | 2014 | 2 | 5 | 7 | | 2013 | 2 | 6 | 8 | | 2012 | 1 | 1 | 2 | | 2011 | 0 | 1 | 1 | | 2010 | 3 | 5 | 8 | | 2009 | 2 | 4 | 6 | | 2008 | 1 | 6 | 7 | | 2007 | 4 | 1 | 5 | | 2006 | 3 | 2 | 5 | | 2005 | 1 | 5 | 6 | | 2004 | 0 | 1 | 1 | | 2003 | 2 | 4 | 6 | | 2002 | 0 | 1 | 1 | | 2001 | 0 | 1 | 1 | | 2000 | 0 | 1 | 1 | | 1997 | 1 | 1 | 2 | | 1996 | 1 | 1 | 2 | | 1995 | 0 | 1 | 1 | | 1994 | 1 | 0 | 1 | | 1992 | 0 | 1 | 1 |
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Below are the most recent publications written about "Drug Design" by people in Profiles over the past ten years.
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Gobeil SM, Bobay BG, Juvvadi PR, Cole DC, Heitman J, Steinbach WJ, Venters RA, Spicer LD. Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs. mBio. 2021 12 21; 12(6):e0300021.
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Yan W, Zhang L, Lv F, Moccia M, Carlomagno F, Landry C, Santoro M, Gosselet F, Frett B, Li HY. Discovery of pyrazolo-thieno[3,2-d]pyrimidinylamino-phenyl acetamides as type-II pan-tropomyosin receptor kinase (TRK) inhibitors: Design, synthesis, and biological evaluation. Eur J Med Chem. 2021 Apr 15; 216:113265.
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Gujarathi S, Zafar MK, Liu X, Eoff RL, Zheng G. A Facile Semisynthesis and Evaluation of Garcinoic Acid and Its Analogs for the Inhibition of Human DNA Polymerase ß. Molecules. 2020 Dec 11; 25(24).
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Childress AC, Beltran N, Supnet C, Weiss MD. Reviewing the role of emerging therapies in the ADHD armamentarium. Expert Opin Emerg Drugs. 2021 03; 26(1):1-16.
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Bowroju SK, Mainali N, Ayyadevara S, Penthala NR, Krishnamachari S, Kakraba S, Reis RJS, Crooks PA. Design and Synthesis of Novel Hybrid 8-Hydroxy Quinoline-Indole Derivatives as Inhibitors of Aß Self-Aggregation and Metal Chelation-Induced Aß Aggregation. Molecules. 2020 Aug 08; 25(16).
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Lakkaniga NR, Gunaganti N, Zhang L, Belachew B, Frett B, Leung YK, Li HY. Pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of RET: Design, synthesis and biological evaluation. Eur J Med Chem. 2020 Nov 15; 206:112691.
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He Y, Koch R, Budamagunta V, Zhang P, Zhang X, Khan S, Thummuri D, Ortiz YT, Zhang X, Lv D, Wiegand JS, Li W, Palmer AC, Zheng G, Weinstock DM, Zhou D. DT2216-a Bcl-xL-specific degrader is highly active against Bcl-xL-dependent T cell lymphomas. J Hematol Oncol. 2020 07 16; 13(1):95.
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Lakkaniga NR, Zhang L, Belachew B, Gunaganti N, Frett B, Li HY. Discovery of SP-96, the first non-ATP-competitive Aurora Kinase B inhibitor, for reduced myelosuppression. Eur J Med Chem. 2020 Oct 01; 203:112589.
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Klejborowska G, Urbaniak A, Maj E, Preto J, Moshari M, Wietrzyk J, Tuszynski JA, Chambers TC, Huczynski A. Synthesis, biological evaluation and molecular docking studies of new amides of 4-chlorothiocolchicine as anticancer agents. Bioorg Chem. 2020 04; 97:103664.
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McClenahan SJ, Kormos CM, Gunnell M, Hambuchen MD, Lamb P, Carroll FI, Lewin AH, Peterson EC, Owens SM. Design, synthesis and biological evaluation of a bi-specific vaccine against a-pyrrolidinovalerophenone (a-PVP) and 3,4-methylenedioxypyrovalerone (MDPV) in rats. Vaccine. 2020 01 10; 38(2):336-344.
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Saha D, Kharbanda A, Yan W, Lakkaniga NR, Frett B, Li HY. The Exploration of Chirality for Improved Druggability within the Human Kinome. J Med Chem. 2020 01 23; 63(2):441-469.
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Klejborowska G, Urbaniak A, Preto J, Maj E, Moshari M, Wietrzyk J, Tuszynski JA, Chambers TC, Huczynski A. Synthesis, biological evaluation and molecular docking studies of new amides of 4-bromothiocolchicine as anticancer agents. Bioorg Med Chem. 2019 12 01; 27(23):115144.
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Bommagani S, Penthala NR, Balasubramaniam M, Kuravi S, Caldas-Lopes E, Guzman ML, Balusu R, Crooks PA. A novel tetrazole analogue of resveratrol is a potent anticancer agent. Bioorg Med Chem Lett. 2019 01 15; 29(2):172-178.
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Majcher U, Urbaniak A, Maj E, Moshari M, Delgado M, Wietrzyk J, Bartl F, Chambers TC, Tuszynski JA, Huczynski A. Synthesis, antiproliferative activity and molecular docking of thiocolchicine urethanes. Bioorg Chem. 2018 12; 81:553-566.
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Pesek RD, Gupta SK. Emerging drugs for eosinophilic esophagitis. Expert Opin Emerg Drugs. 2018 06; 23(2):173-183.
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Stark K, Schubert I, Joshi U, Kilani B, Hoseinpour P, Thakur M, Grünauer P, Pfeiler S, Schmidergall T, Stockhausen S, Bäumer M, Chandraratne S, von Brühl ML, Lorenz M, Coletti R, Reese S, Laitinen I, Wörmann SM, Algül H, Bruns CJ, Ware J, Mackman N, Engelmann B, Massberg S. Distinct Pathogenesis of Pancreatic Cancer Microvesicle-Associated Venous Thrombosis Identifies New Antithrombotic Targets In Vivo. Arterioscler Thromb Vasc Biol. 2018 04; 38(4):772-786.
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Prather PL. Preface to DMR special edition 'Cannabinoid receptors and ligands: therapeutic drug development and abuse potential'. Drug Metab Rev. 2018 02; 50(1):1-2.
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Lee T, Bian Z, Zhao B, Hogdal LJ, Sensintaffar JL, Goodwin CM, Belmar J, Shaw S, Tarr JC, Veerasamy N, Matulis SM, Koss B, Fischer MA, Arnold AL, Camper DV, Browning CF, Rossanese OW, Budhraja A, Opferman J, Boise LH, Savona MR, Letai A, Olejniczak ET, Fesik SW. Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors. FEBS Lett. 2017 Jan; 591(1):240-251.
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Xi JB, Fang YF, Frett B, Zhu ML, Zhu T, Kong YN, Guan FJ, Zhao Y, Zhang XW, Li HY, Ma ML, Hu W. Structure-based design and synthesis of imidazo[1,2-a]pyridine derivatives as novel and potent Nek2 inhibitors with in vitro and in vivo antitumor activities. Eur J Med Chem. 2017 Jan 27; 126:1083-1106.
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Singh VK, Thrall KD, Hauer-Jensen M. Minipigs as models in drug discovery. Expert Opin Drug Discov. 2016 12; 11(12):1131-1134.
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Senwar KR, Reddy TS, Thummuri D, Sharma P, Bharghava SK, Naidu VG, Shankaraiah N. Design and synthesis of 4'-O-alkylamino-tethered-benzylideneindolin-2-ones as potent cytotoxic and apoptosis inducing agents. Bioorg Med Chem Lett. 2016 08 15; 26(16):4061-9.
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Nickell JR, Culver JP, Janganati V, Zheng G, Dwoskin LP, Crooks PA. 1,4-Diphenalkylpiperidines: A new scaffold for the design of potent inhibitors of the vesicular monoamine transporter-2. Bioorg Med Chem Lett. 2016 07 01; 26(13):2997-3000.
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Zhang X, Tang K, Wang H, Liu Y, Bao B, Fang Y, Zhang X, Lu W. Design, Synthesis, and Biological Evaluation of New Cathepsin B-Sensitive Camptothecin Nanoparticles Equipped with a Novel Multifuctional Linker. Bioconjug Chem. 2016 05 18; 27(5):1267-75.
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Senwar KR, Reddy TS, Thummuri D, Sharma P, Naidu VG, Srinivasulu G, Shankaraiah N. Design, synthesis and apoptosis inducing effect of novel (Z)-3-(3'-methoxy-4'-(2-amino-2-oxoethoxy)-benzylidene)indolin-2-ones as potential antitumour agents. Eur J Med Chem. 2016 Aug 08; 118:34-46.
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Homberg JR, Kyzar EJ, Stewart AM, Nguyen M, Poudel MK, Echevarria DJ, Collier AD, Gaikwad S, Klimenko VM, Norton W, Pittman J, Nakamura S, Koshiba M, Yamanouchi H, Apryatin SA, Scattoni ML, Diamond DM, Ullmann JF, Parker MO, Brown RE, Song C, Kalueff AV. Improving treatment of neurodevelopmental disorders: recommendations based on preclinical studies. Expert Opin Drug Discov. 2016; 11(1):11-25.
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Thakkar S, Wang X, Khaidakov M, Dai Y, Gokulan K, Mehta JL, Varughese KI. Structure-based Design Targeted at LOX-1, a Receptor for Oxidized Low-Density Lipoprotein. Sci Rep. 2015 Nov 18; 5:16740.
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DeLoach A, Cozart M, Kiaei A, Kiaei M. A retrospective review of the progress in amyotrophic lateral sclerosis drug discovery over the last decade and a look at the latest strategies. Expert Opin Drug Discov. 2015 Oct; 10(10):1099-118.
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Frett B, Carlomagno F, Moccia ML, Brescia A, Federico G, De Falco V, Admire B, Chen Z, Qi W, Santoro M, Li HY. Fragment-Based Discovery of a Dual pan-RET/VEGFR2 Kinase Inhibitor Optimized for Single-Agent Polypharmacology. Angew Chem Int Ed Engl. 2015 Jul 20; 54(30):8717-21.
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Cai W, Goswami A, Yang Z, Liu X, Green KD, Barnard-Britson S, Baba S, Funabashi M, Nonaka K, Sunkara M, Morris AJ, Spork AP, Ducho C, Garneau-Tsodikova S, Thorson JS, Van Lanen SG. The Biosynthesis of Capuramycin-type Antibiotics: IDENTIFICATION OF THE A-102395 BIOSYNTHETIC GENE CLUSTER, MECHANISM OF SELF-RESISTANCE, AND FORMATION OF URIDINE-5'-CARBOXAMIDE. J Biol Chem. 2015 May 29; 290(22):13710-24.
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Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW. Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets. Bioorg Med Chem. 2015 May 15; 23(10):2328-43.
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Zhang X, Kong Y, Zhang J, Su M, Zhou Y, Zang Y, Li J, Chen Y, Fang Y, Zhang X, Lu W. Design, synthesis and biological evaluation of colchicine derivatives as novel tubulin and histone deacetylase dual inhibitors. Eur J Med Chem. 2015 May 05; 95:127-35.
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Wang Y, Frett B, McConnell N, Li HY. Metal-free, efficient hydrazination of imidazo[1,2-a]pyridine with diethyl azodicarboxylate in neutral media. Org Biomol Chem. 2015 Mar 14; 13(10):2958-64.
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Torok NJ, Dranoff JA, Schuppan D, Friedman SL. Strategies and endpoints of antifibrotic drug trials: Summary and recommendations from the AASLD Emerging Trends Conference, Chicago, June 2014. Hepatology. 2015 Aug; 62(2):627-34.
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Marrone AK, Beland FA, Pogribny IP. The role for microRNAs in drug toxicity and in safety assessment. Expert Opin Drug Metab Toxicol. 2015 Apr; 11(4):601-11.
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Levy JW, Hartman JH, Perry MD, Miller GP. Structural basis for cooperative binding of azoles to CYP2E1 as interpreted through guided molecular dynamics simulations. J Mol Graph Model. 2015 Mar; 56:43-52.
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Läppchen T, Dings RP, Rossin R, Simon JF, Visser TJ, Bakker M, Walhe P, van Mourik T, Donato K, van Beijnum JR, Griffioen AW, Lub J, Robillard MS, Mayo KH, Grüll H. Novel analogs of antitumor agent calixarene 0118: Synthesis, cytotoxicity, click labeling with 2-[(18)F]fluoroethylazide, and in vivo evaluation. Eur J Med Chem. 2015 Jan 07; 89:279-95.
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Kaur G, Cholia RP, Mantha AK, Kumar R. DNA repair and redox activities and inhibitors of apurinic/apyrimidinic endonuclease 1/redox effector factor 1 (APE1/Ref-1): a comparative analysis and their scope and limitations toward anticancer drug development. J Med Chem. 2014 Dec 26; 57(24):10241-56.
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Frett B, Moccia M, Carlomagno F, Santoro M, Li HY. Identification of two novel RET kinase inhibitors through MCR-based drug discovery: design, synthesis and evaluation. Eur J Med Chem. 2014 Oct 30; 86:714-23.
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Subramanian T, Ren H, Subramanian KL, Sunkara M, Onono FO, Morris AJ, Spielmann HP. Design and synthesis of non-hydrolyzable homoisoprenoid a-monofluorophosphonate inhibitors of PPAPDC family integral membrane lipid phosphatases. Bioorg Med Chem Lett. 2014 Sep 15; 24(18):4414-4417.
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Gillerman I, Lecka J, Simhaev L, Munkonda MN, Fausther M, Martín-Satué M, Senderowitz H, Sévigny J, Fischer B. 2-Hexylthio-ß,?-CH2-ATP is an effective and selective NTPDase2 inhibitor. J Med Chem. 2014 Jul 24; 57(14):5919-34.
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Ramesh V, Ananda Rao B, Sharma P, Swarna B, Thummuri D, Srinivas K, Naidu VG, Jayathirtha Rao V. Synthesis and biological evaluation of new rhodanine analogues bearing 2-chloroquinoline and benzo[h]quinoline scaffolds as anticancer agents. Eur J Med Chem. 2014 Aug 18; 83:569-80.
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Birrer MJ. Ovarian cancer: targeting the untargetable. Am Soc Clin Oncol Educ Book. 2014; 13-5.
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Compadre CM, Singh A, Thakkar S, Zheng G, Breen PJ, Ghosh S, Kiaei M, Boerma M, Varughese KI, Hauer-Jensen M. Molecular dynamics guided design of tocoflexol: a new radioprotectant tocotrienol with enhanced bioavailability. Drug Dev Res. 2014 Feb; 75(1):10-22.
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Turagam MK, Addepally NS, Velagapudi P. Novel anticoagulants for stroke prevention in atrial fibrillation and chronic kidney disease. Expert Rev Cardiovasc Ther. 2013 Oct; 11(10):1297-9.
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Frett B, Wang Y, Li HY. Targeting the K-Ras/PDEd protein-protein interaction: the solution for Ras-driven cancers or just another therapeutic mirage? ChemMedChem. 2013 Oct; 8(10):1620-2.
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Purushottamachar P, Godbole AM, Gediya LK, Martin MS, Vasaitis TS, Kwegyir-Afful AK, Ramalingam S, Ates-Alagoz Z, Njar VC. Systematic structure modifications of multitarget prostate cancer drug candidate galeterone to produce novel androgen receptor down-regulating agents as an approach to treatment of advanced prostate cancer. J Med Chem. 2013 Jun 27; 56(12):4880-98.
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Zhang X, Su M, Chen Y, Li J, Lu W. The design and synthesis of a new class of RTK/HDAC dual-targeted inhibitors. Molecules. 2013 Jun 03; 18(6):6491-503.
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Vasiljevik T, Franks LN, Ford BM, Douglas JT, Prather PL, Fantegrossi WE, Prisinzano TE. Design, synthesis, and biological evaluation of aminoalkylindole derivatives as cannabinoid receptor ligands with potential for treatment of alcohol abuse. J Med Chem. 2013 Jun 13; 56(11):4537-50.
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Feld J, Barta SK, Schinke C, Braunschweig I, Zhou Y, Verma AK. Linked-in: design and efficacy of antibody drug conjugates in oncology. Oncotarget. 2013 Mar; 4(3):397-412.
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Sayegh J, Cao J, Zou MR, Morales A, Blair LP, Norcia M, Hoyer D, Tackett AJ, Merkel JS, Yan Q. Identification of small molecule inhibitors of Jumonji AT-rich interactive domain 1B (JARID1B) histone demethylase by a sensitive high throughput screen. J Biol Chem. 2013 Mar 29; 288(13):9408-17.
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Walker DP, Arhancet GB, Lu HF, Heasley SE, Metz S, Kablaoui NM, Franco FM, Hanau CE, Scholten JA, Springer JR, Fobian YM, Carter JS, Xing L, Yang S, Shaffer AF, Jerome GM, Baratta MT, Moore WM, Vazquez ML. Synthesis and biological evaluation of substituted benzoxazoles as inhibitors of mPGES-1: use of a conformation-based hypothesis to facilitate compound design. Bioorg Med Chem Lett. 2013 Feb 15; 23(4):1120-6.
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