A novel method for the calculations of 1-octanol/water partition coefficient (log P) of organic molecules has been presented here. The method, SLOGP v1.0, estimates the log P values by summing the contribution of atom-weighted solvent accessible surface areas (SASA) and correction factors. Altogether 100 atom/group types were used to classify atoms with different chemical environments, and two ...

in the classical data envelopment analysis (dea) models, inputs and outputs are assumed as known variables, and these models cannot deal with unknown amounts of variables directly. in recent years, there are few researches on handling missing data. this paper suggests a new interval based approach to apply missing data, which is the modified version of kousmanen (2009) approach. first, the prop...

The structure of the title compound, Mn(II)[Fe(III)(CN)(6)](2/3)·5H(2)O, features a face-centered cubic -Mn-NC-Fe- framework with both Mn and Fe having site symmetry mm. Since one-third of the [Fe(CN)(6)](3-) units are missing for a given formula in order to maintain charge neutrality, each Mn atom around such a vacancy is coordinated not only by the N atoms of the CN groups but also by the O a...

Matrix factorization methods are now widely used to recover 3D structure from 2D projections [1]. In practice, the observation matrix to be factored out has missing data, due to the limited field of view and the occlusion that occur in real video sequences. In opposition to the optimality of the SVD to factor out matrices without missing entries, the optimal solution for the missing data case i...

congenitally missing of maxillary lateral incisors is one of the most common patterns of hypodontia. this paper presents a nine year old boy with congenital missing of lateral incisors. familial history showed that, his mother, aunts, uncle and grandmother have also congenital absence of lateral incisors.

Even in a well-designed and controlled study, missing data occurs in almost all research. Missing data can reduce the statistical power of a study and can produce biased estimates, leading to invalid conclusions. This manuscript reviews the problems and types of missing data, along with the techniques for handling missing data. The mechanisms by which missing data occurs are illustrated, and th...

An improved potential mean force (PMF) scoring function, named KScore, has been developed by using 23 redefined ligand atom types and 17 protein atom types, as well as 28 newly introduced atom types for nucleic acids (DNA and RNA). Metal ions and water molecules embedded in the binding sites of receptors are considered explicitly by two newly defined atom types. The individual potential terms w...

In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...

Data pre-processing is a critical task in the knowledge discovery process in order to ensure the quality of the data to be analyzed. One widely studied problem in data pre-processing is the handling of missing values with the aim to recover its original value. Based on numerous studies on missing values, it is shown that different methods are needed for different types of missing data. In this ...