In this article we introduce a molecular docking algorithm called MolDock. MolDock is based on a new heuristic search algorithm that combines differential evolution with a cavity prediction algorithm. The docking scoring function of MolDock is an extension of the piecewise linear potential (PLP) including new hydrogen bonding and electrostatic terms. To further improve docking accuracy, a re-ra...

The "Docking Plus" technique for elbow ulnar collateral ligament (UCL) surgery is described in the following text and video. Depite the general success of UCL surgery, significant rates of retear and failure of return to competition persist. Hypothesized reasons for UCL surgery failure include insufficient graft strength (midsubstance tears), insufficient graft tensioning (functional UCL insuff...

We have developed a geometry-based suite of processes for molecular docking. The suite consists of a molecular surface representation, a docking algorithm, and a surface inter-penetration and contact filter. The surface representation is composed of a sparse set of critical points (with their associated normals) positioned at the face centers of the molecular surface, providing a concise yet re...

In this paper, a coefficient adaptive scoring method of molecular docking is presented to improve the docking accuracy with multiple available scoring functions. Based on force-field scoring function, we considered hydrophobic and deformation as well in the proposed method, Instead of simple combination with fixed weights, coefficients of each factor are adaptive in searching procedure. In orde...

Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and time. The requirement of long execution times may mean using a less accurate evaluation of drug candidates potentially increasing the number of false-po...

Novel therapeutics are desperately needed for the difficult-to-treat and very lethal malignancy known as hepatocellular carcinoma (HCC). The first drug now authorized treatment of individuals with advanced HCC is sorafenib. To find novel Vascular Endothelial Growth Factor Receptor Inhibitors prospective candidate HCC, an in-silico technique was used in this case. Docking investigations were con...