As the industrial landscape is altered by emerging markets like China and India and the bankruptcy of Detroit automakers and their parts suppliers, motor vehicle firms are reconfiguring their supply chains in order to be cost-competitive on a global basis. Backup capacity and cross-docking are being incorporated into just-in-time delivery systems in an attempt to keep car prices affordable for ...

Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for therapeutic management. The undesirable effects found in aromatase inhibitors (AIs) that are in clinical use necessitate the discovery of novel A...

A method is described to dock a ligand into a binding site in a protein on the basis of the complementarity of the intermolecular atomic contacts. Docking is performed by maximization of a complementarity function that is dependent on atomic contact surface area and the chemical properties of the contacting atoms. The generality and simplicity of the complementarity function ensure that a wide ...

Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. We have assembled a directory of useful decoys (DUD), with 2950 ligands for 40 different targets. Every ligand has 3...

Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions. However, many studies have shown rather poor correlations ...

Acknowledgement I would like to thank my thesis advisor, Professor Frederick P. Brooks, Jr., for his full support of the ARM project. In 1976 he already had the idea to the use force-feedback ARM in the molecular docking problems. Dr. Mike Cory and Professor David Richardson were the pioneer users of the prototype system from the beginning. have given useful suggestions in my experimental desig...

{ This paper presents a sensor based docking strategy for a non holonomic mobile platform used to support material transportation operations in industrial like environments. A low cost in-frared sensor system was designed and implemented, aiming at locating the mobile platform relative to the docking station where passive reeectors are installed. With this information, trajectories are generate...

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...

Visual haptic-based biomolecular docking systems could be used for both research and e-learning in research intensive disciplines such as biology, physical chemistry, molecular medicine, biophysics, structural biology, bioinformatics, etc. The assembly of molecules in a three-dimensional space or molecular docking is used for rational drug design where a ligand docks onto a receptor. The comput...

Peptide deformylase (PDF) is a metalloprotease catalyzing the removal of a formyl group from newly synthesized proteins, which makes it an important antibacterial drug target. Given the importance of PDF inhibitors like actinonin in antibacterial drug discovery, several reported potent PDF inhibitors were used to develop pharmacophore models using the Galahad module of Sybyl 7.1 software. Gener...