Results 141 to 150 of about 1,944,029 (193)
Structure-based virtual screening of mangiferin derivatives with antidiabetic action: a molecular docking and dynamics study and MPO-based drug-likeness approach. [PDF]
3 Biotechda Silva Lopes FF +7 more
europepmc +1 more source
Discovery of selective LATS inhibitors <i>via</i> scaffold hopping: enhancing drug-likeness and kinase selectivity for potential applications in regenerative medicine. [PDF]
RSC Med ChemIssabayeva G +7 more
europepmc +1 more source
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 +2 more
exaly +2 more sources
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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
exaly +4 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
openaire +3 more sources
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
openaire +2 more sources
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
openaire +2 more sources
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
openaire +2 more sources