Book•
Substituent constants for correlation analysis in chemistry and biology
01 Jan 1979-
TL;DR: In this paper, the book is the window to get in the world and you can open the world easily, and these wise words are really familiar with you, so bring home now the book enPDFd substituent constants for correlation analysis in chemistry and biology to be your sources when going to read.
Abstract: Bring home now the book enPDFd substituent constants for correlation analysis in chemistry and biology to be your sources when going to read. It can be your new collection to not only display in your racks but also be the one that can help you fining the best sources. As in common, book is the window to get in the world and you can open the world easily. These wise words are really familiar with you, isn't it?
Citations
More filters
••
[...]
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Abstract: Validation is a crucial aspect of any quantitative structure-activity relationship (QSAR) modeling. This paper examines one of the most popular validation criteria, leave-one-out cross-validated R2 (LOO q2). Often, a high value of this statistical characteristic (q2 > 0.5) is considered as a proof of the high predictive ability of the model. In this paper, we show that this assumption is generally incorrect. In the case of 3D QSAR, the lack of the correlation between the high LOO q2 and the high predictive ability of a QSAR model has been established earlier [Pharm. Acta Helv. 70 (1995) 149; J. Chemomet. 10(1996)95; J. Med. Chem. 41 (1998) 2553]. In this paper, we use two-dimensional (2D) molecular descriptors and k nearest neighbors (kNN) QSAR method for the analysis of several datasets. No correlation between the values of q2 for the training set and predictive ability for the test set was found for any of the datasets. Thus, the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power. We argue that this is the general property of QSAR models developed using LOO cross-validation. We emphasize that the external validation is the only way to establish a reliable QSAR model. We formulate a set of criteria for evaluation of predictive ability of QSAR models.
3,176 citations
••
TL;DR: Three kinds of algorithms that learn axis-parallel rectangles to solve the multiple instance problem are described and compared, giving 89% correct predictions on a musk odor prediction task.
2,767 citations
••
TL;DR: This topic has been reviewed in previous years and the objective of this review is to provide an overview of bioisosteres that incorporates sufficient detail to enable the reader to understand the concepts being delineated.
Abstract: Years of cumulative research can result in the development of a clinically useful drug, providing either a cure for a particular disease or symptomatic relief from a physiological disorder. A lead compound with a desired pharmacological activity may have associated with it undesirable side effects, characteristics that limit its bioavailability, or structural features which adversely influence its metabolism and excretion from the body. Bioisosterism represents one approach used by the medicinal chemist for the rational modification of lead compounds into safer and more clinically effective agents. The concept of bioisosterism is often considered to be qualitative and intuitive.1 The prevalence of the use of bioisosteric replacements in drug design need not be emphasized. This topic has been reviewed in previous years.2-5 The objective of this review is to provide an overview of bioisosteres that incorporates sufficient detail to enable the reader to understand the concepts being delineated. While a few popular examples of the successful use of bioisosteres have been included, the George Patani graduated with a B.Pharm. in 1992 from the College of Pharmaceutical Sciences, Mangalore University at Manipal, India. In 1996, he received his M.S. in Pharmaceutical Science at Rutgers University under the direction of Professor Edmond J. LaVoie. He is presently pursuing graduate studies in pharmaceutics. His current research interests are focused on drug design and controlled drug delivery.
2,277 citations
••
TL;DR: A method for calculating the stability in water of protein structures, starting from their atomic coordinates, as the product of the accessibility of the atom to solvent and its atomic solvation parameter is developed.
Abstract: We have developed a method for calculating the stability in water of protein structures, starting from their atomic coordinates. The contribution of each protein atom to the solvation free energy is estimated as the product of the accessibility of the atom to solvent and its atomic solvation parameter. Applications of the method include estimates of the relative stability of different protein conformations, estimates of the free energy of binding of ligands to proteins and atomic-level descriptions of hydrophobicity and amphiphilicity.
1,838 citations
••
21 Feb 2006
TL;DR: In this article, the triplet-state Energies of a triplet state were investigated in the context of low-temperature photophysics of organic molecules in solution.
Abstract: Photophysics of Organic Molecules in Solution Introduction Electronic States Radiative Transitions Nonradiative Transitions Excited State Kinetics Acknowledgments Bibliography Transition Metal Complexes Electronic Structure Types of Excited States and Electronic Transitions Absorption and Emission Bands Jablonski Diagram Photochemical Reactivity Electrochemical Behavior Polynuclear Metal Complexes Photophysical Properties of Organic Compounds Photophysics of Organic Molecules in Solution Triplet-State Energies: Ordered Flash Photolysis: Designing Experiments Low-Temperature Photophysics of Organic Molecules Absorption and Luminescence Spectra of Organic Compounds ESR and ODMR Parameters of the Triplet State Photophysical Properties of Transition Metal Complexes Photophysical Parameters Absorption and Emission Spectra Abbreviations Rate Constants of Excited-State Quenching Ionization Energies, Electron Affinities, and Reduction Potentials Ionization Energies and Electron Affinities Reduction Potentials Bond Dissociation Energies Solvent Properties Donor Number Luminescence Spectroscopy Measurements Correction of Luminescence Intensity Measurements in Solution Fluorescence Quantum Yield Standards Phosphorescence Quantum Yield Standards Luminescence Lifetime Standards Light Sources and Filters Spectral Distribution of Photochemical Sources Transmission Characteristics of Light Filters and Glasses Chemical Actinometry Ferrioxalate Actinometer Photochromic Actinometers Reinecke's Salt Actinometer Uranyl Oxalate Actinometer Other Actinometers Miscellaneous Spin-Orbit Coupling Hammett ? Constants Fundamental Constants and Conversion Factors Index *References included in each chapter
1,464 citations