phosphoryl containing ligand tri-n-octylphosphine oxide (topo) in dichloromethane has been used as an extracting agent for tetravalent thorium and trivalent europium ions from their 1 m sodium nitrates. the equilibrium data reveal that both ions are extracted as the complexes at 1:3 metal/ligand ratio. the values of conditional extraction equilibrium constant (kex) show the superior extractive ...

The representation of protein flexibility is still a challenge for the state-of-the-art flexible ligand docking protocols. In this article, we use a large and diverse benchmark to prove that is possible to improve consistently the cross-docking performance against a single receptor conformation, using an equilibrium ensemble of binding site conformers. The benchmark contained 28 proteins, and o...

classification ensemble, which uses the weighed polling of outputs, is the art of combining a set of basic classifiers for generating high-performance, robust and more stable results. this study aims to improve the results of identifying the persian handwritten letters using error correcting output coding (ecoc) ensemble method. furthermore, the feature selection is used to reduce the costs of ...

In recent years, the importance of considering induced fit effects in molecular docking calculations has been widely recognised in the molecular modelling community. While small-scale protein side-chain movements are now accounted for in many state-of-the-art docking strategies, the explicit modelling of large-scale protein motions such as loop movements in kinase domains is still a challenging...

In this work, a hierarchical ensemble of projected clustering algorithm for high-dimensional data is proposed. The basic concept of the algorithm is based on the active learning method (ALM) which is a fuzzy learning scheme, inspired by some behavioral features of human brain functionality. High-dimensional unsupervised active learning method (HUALM) is a clustering algorithm which blurs the da...

The Cyclin-Dependent Kinases (CDKs) are the core components coordinating eukaryotic cell division cycle. Generally the crystal structure of CDKs provides information on possible molecular mechanisms of ligand binding. However, reliable and robust estimation of ligand binding activity has been a challenging task in drug design. In this regard, various machine learning techniques, such as Support...