Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

Gumbel distribution was dealt with great care by researchers and statisticians. There are traditional methods to estimate two parameters of Gumbel distribution known as Maximum Likelihood, the Method of Moments and recently the method of re-sampling called (Jackknife). However, these methods suffer from some mathematical difficulties in solving them analytically. Accordingly, there are other non-traditional methods, like the principle of the nearest neighbors, used in computer science especially, artificial intelligence algorithms, including the genetic algorithm, the artificial neural network algorithm, and others that may to be classified as meta-heuristic methods. Moreover, this principle of nearest neighbors has useful statistical featu

The aim of this study is to provide an overview of various models to study drug diffusion for a sustained period into and within the human body. Emphasized the mathematical compartment models using fractional derivative (Caputo model) approach to investigate the change in sustained drug concentration in different compartments of the human body system through the oral route or the intravenous route. Law of mass action, first-order kinetics, and Fick's perfusion principle were used to develop mathematical compartment models representing sustained drug diffusion throughout the human body. To adequately predict the sustained drug diffusion into various compartments of the human body, consider fractional derivative (Caputo model) to investiga

Because of the experience of the mixture problem of high correlation and the existence of linear MultiCollinearity between the explanatory variables, because of the constraint of the unit and the interactions between them in the model, which increases the existence of links between the explanatory variables and this is illustrated by the variance inflation vector (VIF), L-Pseudo component to reduce the bond between the components of the mixture.

    To estimate the parameters of the mixture model, we used in our research the use of methods that increase bias and reduce variance, such as the Ridge Regression Method and the Least Absolute Shrinkage and Selection Operator (LASSO) method a

The root-mean square-radius of proton, neutron, matter and charge radii, energy level, inelastic longitudinal form factors, reduced transition probability from the ground state to first-excited 2⁺ state of even-even isotopes, quadrupole moments, quadrupole deformation parameter, and the occupation numbers for some calcium isotopes for A=42,44,46,48,50 are computed using fp-model space and FPBM interaction. ⁴⁰Ca nucleus is regarded as the inert core for all isotopes under this model space with valence nucleons are moving throughout the fp-shell model space involving 1f_7/2, 2p_3/2, 1f_5/2, and 2p_1/2 orbits. Model space is used to present calculations using FPBM intera

In this paper, an enhanced artificial potential field (EAPF) planner is introduced. This planner is proposed to rapidly find online solutions for the mobile robot path planning problems, when the underlying environment contains obstacles with unknown locations and sizes. The classical artificial potential field represents both the repulsive force due to the detected obstacle and the attractive force due to the target. These forces can be considered as the primary directional indicator for the mobile robot. However, the classical artificial potential field has many drawbacks. So, we suggest two secondary forces which are called the midpoint

 The present  paper agrees  with estimation of scale parameter θ of the Inverted Gamma (IG) Distribution when the shape parameter α is known (α=1), bypreliminarytestsinglestage shrinkage estimators using  suitable  shrinkage weight factor and region.  The expressions for the Bias, Mean Squared Error [MSE] for the proposed estimators are derived. Comparisons between the considered estimator with the usual estimator (MLE) and with the existing estimator  are performed .The results are presented in attached tables.

     This paper is concerned with preliminary test double stage shrinkage estimators to estimate the variance (s²) of normal distribution when a prior estimate  of the actual value (s²) is a available when the mean is unknown  , using specifying shrinkage weight factors y(×) in addition to pre-test region (R).

      Expressions for the Bias, Mean squared error [MSE (×)], Relative Efficiency [R.EFF (×)], Expected sample size [E(n/s²)] and percentage of overall sample saved of proposed estimator were derived. Numerical results (using MathCAD program) and conclusions are drawn about selection of different constants including in the me