Results 251 to 260 of about 1,381,560 (302)
Inhibition of Monkeypox Virus DNA Polymerase Using <i>Moringa oleifera</i> Phytochemicals: Computational Studies of Drug-Likeness, Molecular Docking, Molecular Dynamics Simulation and Density Functional Theory. [PDF]
Indian J MicrobiolYousaf MA, Basheera S, Sivanandan S.
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Molecular Pharmaceutics, 2012
Quantitative or qualitative characterization of the drug-like features of known drugs may help medicinal and computational chemists to select higher quality drug leads from a huge pool of compounds and to improve the efficiency of drug design pipelines. For this purpose, the theoretical models for drug-likeness to discriminate between drug-like and non-
Sheng Tian, Junmei Wang, Youyong Li
exaly +3 more sources
Quantitative or qualitative characterization of the drug-like features of known drugs may help medicinal and computational chemists to select higher quality drug leads from a huge pool of compounds and to improve the efficiency of drug design pipelines. For this purpose, the theoretical models for drug-likeness to discriminate between drug-like and non-
Sheng Tian, Junmei Wang, Youyong Li
exaly +3 more sources
In Silico Resources of Drug-Likeness as a Mirror: What Are We Lacking in Pesticide-Likeness?
Journal of Agricultural and Food Chemistry, 2021 Unfavorable bioavailability is an important aspect underlying the failure of drug candidates. Computational approaches for evaluating drug-likeness can minimize these risks.
Jun-Jie Huang, Baoan Song, Ge-Fei Hao
exaly +2 more sources
WIREs Computational Molecular Science, 2011
Abstract‘Drug‐likeness’, a qualitative property of chemicals assigned by experts committee vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual evolution paralleled work related to Pfizer's ‘rule of five’ and lead‐likeness, and is placed within this framework.
Oleg Ursu +3 more
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Abstract‘Drug‐likeness’, a qualitative property of chemicals assigned by experts committee vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual evolution paralleled work related to Pfizer's ‘rule of five’ and lead‐likeness, and is placed within this framework.
Oleg Ursu +3 more
openaire +3 more sources
Advanced Drug Delivery Reviews, 2002
Recent developments in combinatorial chemistry and high-throughput screening have dramatically increased the scale on which drug discovery programs are carried out. Along with these advances has come a need for automated methods of determining which compounds from a library should be synthesized and screened.
W Patrick, Walters, Mark A, Murcko
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Recent developments in combinatorial chemistry and high-throughput screening have dramatically increased the scale on which drug discovery programs are carried out. Along with these advances has come a need for automated methods of determining which compounds from a library should be synthesized and screened.
W Patrick, Walters, Mark A, Murcko
openaire +2 more sources
Fsp3: A new parameter for drug-likeness
Drug Discovery Today, 2020The drug-likeness of a compound is a key factor during the initial phases of drug discovery. It can be defined as the similarity between compounds and drugs. Here, we collate research related to the fraction of sp3 carbon atoms (Fsp3), including related high-throughput screening (HTS) cases, structural modifications based on Fsp3, and strategies to ...
Wenxiu Wei +4 more
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Improving the Odds in Discriminating “Drug-like” from “Non Drug-like” Compounds
Journal of Chemical Information and Computer Sciences, 2000We have used a feed-forward neural network technique to classify chemical compounds into potentially "drug-like" and "non drug-like" candidates. The neural network was trained to distinguish between a set of "drug-like" and "non drug-like" chemical compounds taken from the MACCS-II Drug Data Report (MDDR) and the Available Chemicals Directory (ACD ...
Thomas M. Frimurer +4 more
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Drug-like Index: A New Approach To Measure Drug-like Compounds and Their Diversity
Journal of Chemical Information and Computer Sciences, 2000Combinatorial organic synthesis (combinatorial chemistry or CC) and ultrahigh-throughput screening (UHTS) are speeding up drug discovery by increasing capacity for making and screening large numbers of compounds. However, a key problem is to select the smaller set of "representative" compounds from a virtual library to make or screen.
Jun Xu, James Stevenson
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Definition of Drug-Likeness for Compound Affinity
Journal of Chemical Information and Modeling, 2011We proposed a new definition of drug-likeness based on protein-compound docking simulation. Active and decoy compounds of 40 target proteins were investigated. These compounds were docked to protein sets consisting of 53-160 proteins. The protein sets did not include the target proteins.
Yoshifumi Fukunishi, Haruki Nakamura
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Inflation of correlation in the pursuit of drug-likeness
Journal of Computer-Aided Molecular Design, 2013Drug-likeness is a frequently invoked, although not always precisely defined, concept in drug discovery. Opinions on drug-likeness are to a large extent shaped by the relationships that are observed between surrogate measures of drug-likeness (e.g. aqueous solubility; permeability; pharmacological promiscuity) and fundamental physicochemical properties
Peter W. Kenny, Carlos Alberto Montanari
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