Optimization Methods for Virtual Screening on Novel Computational Architectures
Keywords: ANSI; All-Atom Simulation Methods; All-atom simulation; Brook-C, CUDA; CBE; CUDA; Cell Blades QS20; ClustalW; DWT; Discrete Wavelet Transforms (DWT); Docking; Docking Implementations; FASTA; FASTA, ClustalW, HMMER; FPGA; FPGA architectures; FPGA/MISC; Fast Fourier (FFT); GPU; GROMACS; GROMOS; Gaussian; HAMMER; IBM; Implicit salvation models; Ligandbased VS; MD; MPI; Matrix computations; NAMD; NVIDIA; Non-bonded interactions kernel; PDB; PPE; PS3; ProTherm; QM; QM Implementations; SASA and desolvation; TFLOPS; TMFunction; Uniprot; Virtual screening; ZINC database; cell processor; drug design; drug discovery; graphical processing unit; novel computational architectures (NCA); optimization; power processor element (PPE); synergistic processing elements (SPEs)
Document Type: Research Article
Publication date: 01 March 2011
- Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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