Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998)

Wermuth, Camille G.; Ganellin, C. Robin; Lindberg, Per; Mitscher, L. A.

doi:10.1351/pac199870051129

Cited by 449 publications

(370 citation statements)

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“…features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response" [23].…”

Section: Discussionmentioning

confidence: 99%

Estimated Binding Energies of Drug-Like and Nondrug-Like Molecules in the Active Site of HIV-1 Integrase, 1BIS.pdb, and Two Mutant Models: Y143R and N155H

Ealy¹,

Abouomar²,

Cogan³

et al. 2017

ABB

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Lipinski's "Rule of Five" was introduced for predicting oral bioavailability to describe drug-like molecules. For the purpose of this research the rules were used to separate potential inhibitors of HIV-1 integrase (1BIS.pdb) into two groups: drug-like and nondrug-like. If one of Lipinski's "Rule of Five" was not followed the potential inhibitor was classified as nondrug-like. Thirty molecules were identified from the literature, twenty-four drug-like and six nondrug-like, that were docked into the active site of 1BIS.pdb (considered the non-mutated protein) and two mutant models, Y143R and N155H. These are two of the mutations that have led to increased resistance to HIV-1 integrase drugs such as raltegravir and elvitegravir. The computational software, ICMPro (Molsoft L.L.C.), was used to determine the estimated binding energy (EBE) of the drug/protein complex. It was found that the nondrug-like molecules generally had a more negative EBE, that is, tighter binding with 1BIS. pdb, though there were several exceptions in the drug-like group. With the protein mutant model Y143R, the majority of drug-like (58%) and nondruglike molecules (67%) had tighter binding. However, for the mutant model N155H, there was the same percent (46%) of drug-like molecules with tighter binding with the mutant model as with 1BIS.pdb. The drug-like molecules were used when there was a ≥1 kcal/mole difference between 1BIS.pdb and either of the two mutant models to suggest a pharmacophore with structural characteristics for an HIV-1 integrase inhibitor.

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“…features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response" [23].…”

Section: Discussionmentioning

confidence: 99%

Estimated Binding Energies of Drug-Like and Nondrug-Like Molecules in the Active Site of HIV-1 Integrase, 1BIS.pdb, and Two Mutant Models: Y143R and N155H

Ealy¹,

Abouomar²,

Cogan³

et al. 2017

ABB

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“…Modified from [9]. pharmacophore A proposal for the ensemble of steric and electronic features that define the optimal supermolecular intermolecular interaction of a ligand with a specific biological target structure with the result that it triggers or blocks its biological response [57].…”

Section: Pdb Filementioning

confidence: 99%

Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

Martin

Abagyan

Ferenczy

et al. 2016

Pure and Applied Chemistry

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Abstract:Computational drug design is a rapidly changing field that plays an increasingly important role in medicinal chemistry. Since the publication of the first glossary in 1997, substantial changes have occurred in both medicinal chemistry and computational drug design. This has resulted in the use of many new terms and the consequent necessity to update the previous glossary. For this purpose a Working Party of eight experts was assembled. They produced explanatory definitions of more than 150 new and revised terms.

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“…Acronym referring to the absorption, distribution, metabolism [1], excretion, and toxicity profile or processes for a xenobiotic [1] upon its administration in vivo.…”

Section: Admetmentioning

confidence: 99%

“…Those searching for specific terminology are advised to refer to both Glossaries. For simplicity, it is recommended that Part I [1] is searched prior to Part II, although where descriptive terms defined earlier have been used these are noted as embedded references in the text. Within an entry, when a term is defined elsewhere in the Glossary, it is italicized.…”

Section: Introductionmentioning

confidence: 99%

Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)

Buckle¹,

Erhardt

Ganellin

et al. 2013

Pure and Applied Chemistry

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The evolution that has taken place in medicinal chemistry practice as a result of major advances in genomics and molecular biology arising from the Human Genome Project has carried with it an extensive additional working vocabulary that has become both integrated and essential terminology for the medicinal chemist. Some of this augmented terminology has been adopted from the many related and interlocked scientific disciplines with which the modern medicinal chemist must be conversant, but many other terms have been introduced to define new concepts and ideas as they have arisen. In this supplementary Glossary, we have attempted to collate and define many of the additional terms that are now considered to be essential components of the medicinal chemist's expanded repertoire.

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Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998)

Abstract: Abstract

Cited by 449 publications

References 0 publications

Estimated Binding Energies of Drug-Like and Nondrug-Like Molecules in the Active Site of HIV-1 Integrase, 1BIS.pdb, and Two Mutant Models: Y143R and N155H

Estimated Binding Energies of Drug-Like and Nondrug-Like Molecules in the Active Site of HIV-1 Integrase, 1BIS.pdb, and Two Mutant Models: Y143R and N155H

Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)

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