We extended the utility of QED by applying it to the problem of molecular target druggability assessment by prioritizing a large set of published bioactive compounds. The measure may also capture the abstract notion of aesthetics in medicinal chemistry. Keller, T. Ursu, O. Understanding drug-likeness. Wiley Interdis. Oprea, T. Property distribution of drug-related chemical databases.
Aided Mol. Leeson, P. The influence of drug-like concepts on decision-making in medicinal chemistry. Nature Rev. Drug Discov. Lipinski, C. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Drug Del. Drug-like properties and the causes of poor solubility and poor permeability. Methods 44 , 3—25 Abad-Zapatero, C.
A sorcerer's apprentice and The Rule of Five: from rule-of-thumb to commandment and beyond. Today 12 , — Hann, M. Molecular obesity, potency and other addictions in drug discovery. MedChemComm 2 , — Hughes, J. Physicochemical drug properties associated with in vivo toxicological outcomes. Wenlock, M. A comparison of physiochemical property profiles of development and marketed oral drugs.
Proudfoot, J. The evolution of synthetic oral drug properties. Xu, J. Drug-like index: a new approach to measure drug-like compounds and their diversity.
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Rayan, A. Predicting oral druglikeness by iterative stochastic elimination.
Ohno, K. Are there differences between launched drugs, clinical candidates, and commercially available compounds? Harrington, E.
Jr The desirability function. Cruz-Monteagudo, M. Desirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries. Le Bailly de Tilleghem, C. A fast exchange algorithm for designing focused libraries in lead optimization.
Table of contents for issues of Advances in Quantum Chemistry
Identifying promising compounds in drug discovery: genetic algorithms and some new statistical techniques J. Wager, T. Moving beyond rules: the development of a central nervous system multiparameter optimization CNS MPO approach to enable alignment of druglike properties. ACS Chemical Neurosci. Paolini, G. How desirable are your IC50s? A method to enhance screening-based decision making.
Simultaneous optimization of several response variables. Qualty Technol. Ghose, A. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery.
A qualitative and quantitative characterization of known drug databases. Veber, D. Molecular properties that influence the oral bioavailability of drug candidates. Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure—activity relationships I. Lovering, F. Escape from flatland: increasing saturation as an approach to improving clinical success. Ritchie, T. The impact of aromatic ring count on compound developability — are too many aromatic rings a liability in drug design? Today 14 , — Brenk, R.
Lessons learnt from assembling screening libraries for drug discovery for neglected diseases.
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Bell System Technical J. Hosseinzadeh Lotfi, F. Imprecise Shannon's entropy and multi attribute decision making. Entropy 12 , 53—62 Defining desirable central nervous system drug space through the alignment of molecular properties, in vitro ADME, and safety attributes. Gleeson, M. Knox, C. DrugBank 3.
Quantifying the chemical beauty of drugs
Nucleic Acids Res. Takaoka, Y. Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists' intuition. Lajiness, M. Assessment of the consistency of medicinal chemists in reviewing sets of compounds. Muresan, S. Mannhold, R. In the elastic tunneling case where the passing electron does not exchange energy with the system , the formalism of Rolf Landauer can be used to calculate the transmission through the system as a function of bias voltage, and hence the current.
In inelastic tunneling, an elegant formalism based on the non-equilibrium Green's functions of Leo Kadanoff and Gordon Baym , and independently by Leonid Keldysh was advanced by Ned Wingreen and Yigal Meir. This Meir-Wingreen formulation has been used to great success in the molecular electronics community to examine the more difficult and interesting cases where the transient electron exchanges energy with the molecular system for example through electron-phonon coupling or electronic excitations.
Further, connecting single molecules reliably to a larger scale circuit has proven a great challenge, and constitutes a significant hindrance to commercialization. Common for molecules used in molecular electronics is that the structures contain many alternating double and single bonds see also Conjugated system. This is done because such patterns delocalize the molecular orbitals, making it possible for electrons to move freely over the conjugated area.
The sole purpose of molecular wires is to electrically connect different parts of a molecular electrical circuit. As the assembly of these and their connection to a macroscopic circuit is still not mastered, the focus of research in single-molecule electronics is primarily on the functionalized molecules: molecular wires are characterized by containing no functional groups and are hence composed of plain repetitions of a conjugated building block.
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Among these are the carbon nanotubes that are quite large compared to the other suggestions but have shown very promising electrical properties. The main problem with the molecular wires is to obtain good electrical contact with the electrodes so that electrons can move freely in and out of the wire. Single-molecule transistors are fundamentally different from the ones known from bulk electronics. The gate in a conventional field-effect transistor determines the conductance between the source and drain electrode by controlling the density of charge carriers between them, whereas the gate in a single-molecule transistor controls the possibility of a single electron to jump on and off the molecule by modifying the energy of the molecular orbitals.
One of the effects of this difference is that the single-molecule transistor is almost binary: it is either on or off. This opposes its bulk counterparts, which have quadratic responses to gate voltage.