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3D-searching: an overview of a new technique for computer-assisted molecular design.

NIDA research monograph

Pearlman RS.
PMID: 1754004
NIDA Res Monogr. 1991;112:62-77.

No abstract available.

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Pearlman RS. 3D-searching: an overview of a new technique for computer-assisted molecular design. NIDA Res Monogr. 1991;112:62-77
Pearlman, R. S. (1991). 3D-searching: an overview of a new technique for computer-assisted molecular design. NIDA research monograph, 11262-77.
Pearlman, R S. "3D-searching: an overview of a new technique for computer-assisted molecular design." NIDA research monograph vol. 112 (1991): 62-77.
Pearlman RS. 3D-searching: an overview of a new technique for computer-assisted molecular design. NIDA Res Monogr. 1991;112:62-77. PMID: 1754004.
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Statistics in molecular modeling: a summary.

Journal of computer-aided molecular design

Nicholls A.
PMID: 27001050
J Comput Aided Mol Des. 2016 Apr;30(4):279-80. doi: 10.1007/s10822-016-9907-2. Epub 2016 Mar 21.

No abstract available.

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Nicholls A. Statistics in molecular modeling: a summary. J Comput Aided Mol Des. 2016;30(4):279-80doi: 10.1007/s10822-016-9907-2.
Nicholls, A. (2016). Statistics in molecular modeling: a summary. Journal of computer-aided molecular design, 30(4), 279-80. https://doi.org/10.1007/s10822-016-9907-2
Nicholls, Anthony. "Statistics in molecular modeling: a summary." Journal of computer-aided molecular design vol. 30,4 (2016): 279-80. doi: https://doi.org/10.1007/s10822-016-9907-2
Nicholls A. Statistics in molecular modeling: a summary. J Comput Aided Mol Des. 2016 Apr;30(4):279-80. doi: 10.1007/s10822-016-9907-2. Epub 2016 Mar 21. PMID: 27001050.
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Synthetic approaches to the 2014 new drugs.

Bioorganic & medicinal chemistry

Flick AC, Ding HX, Leverett CA, Kyne RE, Liu KK, Fink SJ, O'Donnell CJ.
PMID: 27020685
Bioorg Med Chem. 2016 May 01;24(9):1937-80. doi: 10.1016/j.bmc.2016.03.004. Epub 2016 Mar 09.

New drugs introduced to the market every year represent privileged structures for particular biological targets. These new chemical entities (NCEs) provide insight into molecular recognition and also serve as leads for designing future new drugs. This annual review covers...

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Flick AC, Ding HX, Leverett CA, et al. Synthetic approaches to the 2014 new drugs. Bioorg Med Chem. 2016;24(9):1937-80doi: 10.1016/j.bmc.2016.03.004.
Flick, A. C., Ding, H. X., Leverett, C. A., Kyne, R. E., Liu, K. K., Fink, S. J., & O'Donnell, C. J. (2016). Synthetic approaches to the 2014 new drugs. Bioorganic & medicinal chemistry, 24(9), 1937-80. https://doi.org/10.1016/j.bmc.2016.03.004
Flick, Andrew C, et al. "Synthetic approaches to the 2014 new drugs." Bioorganic & medicinal chemistry vol. 24,9 (2016): 1937-80. doi: https://doi.org/10.1016/j.bmc.2016.03.004
Flick AC, Ding HX, Leverett CA, Kyne RE, Liu KK, Fink SJ, O'Donnell CJ. Synthetic approaches to the 2014 new drugs. Bioorg Med Chem. 2016 May 01;24(9):1937-80. doi: 10.1016/j.bmc.2016.03.004. Epub 2016 Mar 09. PMID: 27020685.
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Medicinal Chemists of the 21(st) Century--Who Are We and Where to Go?.

ChemMedChem

Nussbaumer P.
PMID: 25924977
ChemMedChem. 2015 Jul;10(7):1133-9. doi: 10.1002/cmdc.201500133. Epub 2015 Apr 29.

Many recent articles have dealt with the future challenges in medicinal chemistry. Here, I discuss my concerns over the future of medicinal chemists, who have to be skilled and knowledgeable in many different fields, particularly in the context of...

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Nussbaumer P. Medicinal Chemists of the 21(st) Century--Who Are We and Where to Go?. ChemMedChem. 2015;10(7):1133-9doi: 10.1002/cmdc.201500133.
Nussbaumer, P. (2015). Medicinal Chemists of the 21(st) Century--Who Are We and Where to Go?. ChemMedChem, 10(7), 1133-9. https://doi.org/10.1002/cmdc.201500133
Nussbaumer, Peter. "Medicinal Chemists of the 21(st) Century--Who Are We and Where to Go?." ChemMedChem vol. 10,7 (2015): 1133-9. doi: https://doi.org/10.1002/cmdc.201500133
Nussbaumer P. Medicinal Chemists of the 21(st) Century--Who Are We and Where to Go?. ChemMedChem. 2015 Jul;10(7):1133-9. doi: 10.1002/cmdc.201500133. Epub 2015 Apr 29. PMID: 25924977.
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Tailored Multi-Target Agents. Applications and Design Considerations.

Current pharmaceutical design

Talevi A.
PMID: 26951108
Curr Pharm Des. 2016;22(21):3164-70. doi: 10.2174/1381612822666160308141203.

BACKGROUND: In contrast to the one target-one drug paradigm, multi-target agents seem as a promising alternative to manage complex disorders and health conditions linked to drug resistance issues. In fact, many longstanding drugs are in fact unintended multi-functional therapeutics...

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Talevi A. Tailored Multi-Target Agents. Applications and Design Considerations. Curr Pharm Des. 2016;22(21):3164-70doi: 10.2174/1381612822666160308141203.
Talevi, A. (2016). Tailored Multi-Target Agents. Applications and Design Considerations. Current pharmaceutical design, 22(21), 3164-70. https://doi.org/10.2174/1381612822666160308141203
Talevi, Alan. "Tailored Multi-Target Agents. Applications and Design Considerations." Current pharmaceutical design vol. 22,21 (2016): 3164-70. doi: https://doi.org/10.2174/1381612822666160308141203
Talevi A. Tailored Multi-Target Agents. Applications and Design Considerations. Curr Pharm Des. 2016;22(21):3164-70. doi: 10.2174/1381612822666160308141203. PMID: 26951108.
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Identification of Chemical Toxicity Using Ontology Information of Chemicals.

Computational and mathematical methods in medicine

Jiang Z, Xu R, Dong C.
PMID: 26508991
Comput Math Methods Med. 2015;2015:246374. doi: 10.1155/2015/246374. Epub 2015 Oct 05.

With the advance of the combinatorial chemistry, a large number of synthetic compounds have surged. However, we have limited knowledge about them. On the other hand, the speed of designing new drugs is very slow. One of the key...

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Jiang Z, Xu R, Dong C. Identification of Chemical Toxicity Using Ontology Information of Chemicals. Comput Math Methods Med. 2015;2015:246374doi: 10.1155/2015/246374.
Jiang, Z., Xu, R., & Dong, C. (2015). Identification of Chemical Toxicity Using Ontology Information of Chemicals. Computational and mathematical methods in medicine, 2015246374. https://doi.org/10.1155/2015/246374
Jiang, Zhanpeng, et al. "Identification of Chemical Toxicity Using Ontology Information of Chemicals." Computational and mathematical methods in medicine vol. 2015 (2015): 246374. doi: https://doi.org/10.1155/2015/246374
Jiang Z, Xu R, Dong C. Identification of Chemical Toxicity Using Ontology Information of Chemicals. Comput Math Methods Med. 2015;2015:246374. doi: 10.1155/2015/246374. Epub 2015 Oct 05. PMID: 26508991; PMCID: PMC4609800.
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How much do clinical trials cost?.

Nature reviews. Drug discovery

Martin L, Hutchens M, Hawkins C, Radnov A.
PMID: 28529317
Nat Rev Drug Discov. 2017 Jun;16(6):381-382. doi: 10.1038/nrd.2017.70. Epub 2017 May 19.

No abstract available.

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Martin L, Hutchens M, Hawkins C, et al. How much do clinical trials cost?. Nat Rev Drug Discov. 2017;16(6):381-382doi: 10.1038/nrd.2017.70.
Martin, L., Hutchens, M., Hawkins, C., & Radnov, A. (2017). How much do clinical trials cost?. Nature reviews. Drug discovery, 16(6), 381-382. https://doi.org/10.1038/nrd.2017.70
Martin, Linda, et al. "How much do clinical trials cost?." Nature reviews. Drug discovery vol. 16,6 (2017): 381-382. doi: https://doi.org/10.1038/nrd.2017.70
Martin L, Hutchens M, Hawkins C, Radnov A. How much do clinical trials cost?. Nat Rev Drug Discov. 2017 Jun;16(6):381-382. doi: 10.1038/nrd.2017.70. Epub 2017 May 19. PMID: 28529317.
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An Additive Definition of Molecular Complexity.

Journal of chemical information and modeling

Böttcher T.
PMID: 26857537
J Chem Inf Model. 2016 Mar 28;56(3):462-70. doi: 10.1021/acs.jcim.5b00723. Epub 2016 Feb 22.

A framework for molecular complexity is established that is based on information theory and consistent with chemical knowledge. The resulting complexity index Cm is derived from abstracting the information content of a molecule by the degrees of freedom in...

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Böttcher T. An Additive Definition of Molecular Complexity. J Chem Inf Model. 2016;56(3):462-70doi: 10.1021/acs.jcim.5b00723.
Böttcher, T. (2016). An Additive Definition of Molecular Complexity. Journal of chemical information and modeling, 56(3), 462-70. https://doi.org/10.1021/acs.jcim.5b00723
Böttcher, Thomas. "An Additive Definition of Molecular Complexity." Journal of chemical information and modeling vol. 56,3 (2016): 462-70. doi: https://doi.org/10.1021/acs.jcim.5b00723
Böttcher T. An Additive Definition of Molecular Complexity. J Chem Inf Model. 2016 Mar 28;56(3):462-70. doi: 10.1021/acs.jcim.5b00723. Epub 2016 Feb 22. PMID: 26857537.
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Editorial: Global Trends for Nanotechnological Approaches in Various Health Issues - Part 1.

Current drug metabolism

Kamal MA.
PMID: 26321194
Curr Drug Metab. 2015;16(5):334-5. doi: 10.2174/1389200216999150831130429.

No abstract available.

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Kamal MA. Editorial: Global Trends for Nanotechnological Approaches in Various Health Issues - Part 1. Curr Drug Metab. 2015;16(5):334-5doi: 10.2174/1389200216999150831130429.
Kamal, M. A. (2015). Editorial: Global Trends for Nanotechnological Approaches in Various Health Issues - Part 1. Current drug metabolism, 16(5), 334-5. https://doi.org/10.2174/1389200216999150831130429
Kamal, Mohammad Amjad. "Editorial: Global Trends for Nanotechnological Approaches in Various Health Issues - Part 1." Current drug metabolism vol. 16,5 (2015): 334-5. doi: https://doi.org/10.2174/1389200216999150831130429
Kamal MA. Editorial: Global Trends for Nanotechnological Approaches in Various Health Issues - Part 1. Curr Drug Metab. 2015;16(5):334-5. doi: 10.2174/1389200216999150831130429. PMID: 26321194.
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X-ray crystallography over the past decade for novel drug discovery - where are we heading next?.

Expert opinion on drug discovery

Zheng H, Handing KB, Zimmerman MD, Shabalin IG, Almo SC, Minor W.
PMID: 26177814
Expert Opin Drug Discov. 2015;10(9):975-89. doi: 10.1517/17460441.2015.1061991. Epub 2015 Jul 15.

INTRODUCTION: Macromolecular X-ray crystallography has been the primary methodology for determining the three-dimensional structures of proteins, nucleic acids and viruses. Structural information has paved the way for structure-guided drug discovery and laid the foundations for structural bioinformatics. However, X-ray...

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Zheng H, Handing KB, Zimmerman MD, et al. X-ray crystallography over the past decade for novel drug discovery - where are we heading next?. Expert Opin Drug Discov. 2015;10(9):975-89doi: 10.1517/17460441.2015.1061991.
Zheng, H., Handing, K. B., Zimmerman, M. D., Shabalin, I. G., Almo, S. C., & Minor, W. (2015). X-ray crystallography over the past decade for novel drug discovery - where are we heading next?. Expert opinion on drug discovery, 10(9), 975-89. https://doi.org/10.1517/17460441.2015.1061991
Zheng, Heping, et al. "X-ray crystallography over the past decade for novel drug discovery - where are we heading next?." Expert opinion on drug discovery vol. 10,9 (2015): 975-89. doi: https://doi.org/10.1517/17460441.2015.1061991
Zheng H, Handing KB, Zimmerman MD, Shabalin IG, Almo SC, Minor W. X-ray crystallography over the past decade for novel drug discovery - where are we heading next?. Expert Opin Drug Discov. 2015;10(9):975-89. doi: 10.1517/17460441.2015.1061991. Epub 2015 Jul 15. PMID: 26177814; PMCID: PMC4655606.
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A CADD-alog of strategies in pharma.

Journal of computer-aided molecular design

Warr WA.
PMID: 28315993
J Comput Aided Mol Des. 2017 Mar;31(3):245-247. doi: 10.1007/s10822-017-0017-6. Epub 2017 Mar 18.

A special issue on computer-aided drug design (CADD) strategies in pharma discusses how CADD groups in different environments work. Perspectives were collected from authors in 11 organizations: four big pharmaceutical companies, one major biotechnology company, one smaller biotech, one...

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Warr WA. A CADD-alog of strategies in pharma. J Comput Aided Mol Des. 2017;31(3):245-247doi: 10.1007/s10822-017-0017-6.
Warr, W. A. (2017). A CADD-alog of strategies in pharma. Journal of computer-aided molecular design, 31(3), 245-247. https://doi.org/10.1007/s10822-017-0017-6
Warr, Wendy A. "A CADD-alog of strategies in pharma." Journal of computer-aided molecular design vol. 31,3 (2017): 245-247. doi: https://doi.org/10.1007/s10822-017-0017-6
Warr WA. A CADD-alog of strategies in pharma. J Comput Aided Mol Des. 2017 Mar;31(3):245-247. doi: 10.1007/s10822-017-0017-6. Epub 2017 Mar 18. PMID: 28315993.
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Recent advances on the role of topological indices in drug discovery research.

Current medicinal chemistry

Estrada E, Uriarte E.
PMID: 11562286
Curr Med Chem. 2001 Nov;8(13):1573-88. doi: 10.2174/0929867013371923.

The role of topological indices in drug development research is updated. A series of definitions in the fields of topological indices and drug discovery technologies are introduced. In all cases where it is possible the IUPAC recommendations for terms...

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Estrada E, Uriarte E. Recent advances on the role of topological indices in drug discovery research. Curr Med Chem. 2001;8(13):1573-88doi: 10.2174/0929867013371923.
Estrada, E., & Uriarte, E. (2001). Recent advances on the role of topological indices in drug discovery research. Current medicinal chemistry, 8(13), 1573-88. https://doi.org/10.2174/0929867013371923
Estrada, E, and Uriarte, E. "Recent advances on the role of topological indices in drug discovery research." Current medicinal chemistry vol. 8,13 (2001): 1573-88. doi: https://doi.org/10.2174/0929867013371923
Estrada E, Uriarte E. Recent advances on the role of topological indices in drug discovery research. Curr Med Chem. 2001 Nov;8(13):1573-88. doi: 10.2174/0929867013371923. PMID: 11562286.
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Showing 1 to 12 of 230 entries