Results 261 to 270 of about 1,381,560 (302)

Recognizing molecules with drug-like properties

Current Opinion in Chemical Biology, 1999
A variety of successful approaches to the problem of recognizing 'drug-like' molecules have been employed. These range from simple counting schemes such as the Lipinski 'rule of five' to the analysis of the multidimensional 'chemistry space' occupied by drugs, to neural network learning systems.
W P, Walters, , Ajay, M A, Murcko
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Selection Criteria for Drug‐Like Compounds

ChemInform, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
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Computational methods for the prediction of ‘drug-likeness’

Drug Discovery Today, 2000
Recently, one of the key trends in the pharmaceutical industry has been the integration of what have traditionally been considered 'development' activities into the early phases of drug discovery. The aim of this paradigm shift is the prompt identification and elimination of candidate molecules that are unlikely to survive later stages of discovery and
, Clark, , Pickett
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Assessing drug-likeness – what are we missing?

Drug Discovery Today, 2008
The concept of drug-likeness helps to optimise pharmacokinetic and pharmaceutical properties, for example, solubility, chemical stability, bioavailability and distribution profile. A number of molecular descriptors have emerged as reasonably informative and predictive, for example, the Rule-of-Five. Here, we review some current approaches, then discuss
G. Vistoli, A. Pedretti, B. Testa
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Prediction of the Corneal Permeability of Drug-Like Compounds

Pharmaceutical Research, 2010
To develop a computational model for optimisation of low corneal permeability, which is a key feature in ocular drug development.We have used multivariate analysis to build corneal permeability models based on a structurally diverse set of 58 drug-like compounds.According to the models, the most important parameters for permeability are logD at ...
Kidron, Heidi, Vellonen, Kati Sisko, Del Amo, Eva M., Tissari, Anita, Urtti, Arto   +4 more
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Model-Free Drug-Likeness from Fragments

Journal of Chemical Information and Modeling, 2010
We developed a drug-likeness filter (DLF), starting from molecular fragments and molecular weight (MW), a key property relevant in drug design. The molecular fragments were selected from extended connectivity atom environments based on their occurrence ratio in our collection of drugs and "nondrugs".
Oleg Ursu, Tudor I. Oprea
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Predicting Drug-Likeness: Why and How ?

Current Topics in Medicinal Chemistry, 2002
There exists a huge attrition rate of molecules in clinical trials. It was expected that high-throughput screening and combinatorial chemistry would make the task of producing drugs easier. However, the efforts of the past decade have not been an unvarnished success.
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How drug-like are ‘ugly’ drugs: do drug-likeness metrics predict ADME behaviour in humans?

Drug Discovery Today, 2014
Using a published drug-likeness score based on the calculated physicochemical properties of marketed oral drugs (quantitative estimate of drug-likeness, QED) and published human data, high-scoring and low-scoring drugs were compared to determine how well the score correlated with their actual pharmaceutical and pharmacokinetic (PK) profiles in humans ...
Timothy J, Ritchie, Simon J F, Macdonald
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Prediction of Atropisomerism for Drug-like Molecules

Journal of Chemical Information and Modeling
A multistep computational workflow that accurately assigns organic drug-like molecules to one of three atropisomer classes on the basis of computed barrier heights has been developed. The workflow identifies rotatable bonds and applies progressively more accurate types of calculations to the eligible rotational degrees of freedom.
Ty Balduf, Philip A. Gerken, Mee Y. Shelley, Mark A. Watson, M. Chandler Bennett, Mats Svensson, Abba E. Leffler, Art D. Bochevarov   +7 more
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TRPs: Modulation by Drug-Like Compounds

2014
Drug-like compounds that exert biological activity towards TRP channels are either being used as cell biological tools or further developed into pharmacological lead structures aiming at therapeutic use in diseased states. Although drug-likeliness is not easy to predict, common rules include a relatively low molecular weight, physicochemical ...
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