'Reference structure' diaporamas de présentation

Refinement with REFMAC

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Refinement with REFMAC

405 views • 38 slides

Using Measurement and the Saaty Method to Choose the Best Decision Alternative

Using Measurement and the Saaty Method to Choose the Best Decision Alternative. Peter Baxter, DISTRIBUTIVE MANAGEMENT Hampton Roads INCOSE Decision Analysis Conference - Nov 2009. Objectives. Learn: How to construct and weight evaluation criteria.

474 views • 32 slides

Overview

Fusing database rankings in similarity-based virtual screening Peter Willett, University of Sheffield. Overview. Similarity-based virtual screening Combination of similarity rankings Similarity fusion Group fusion Comparison of fusion rules. Drug discovery.

446 views • 32 slides

Chemoinformatics tools for lead discovery

Chemoinformatics tools for lead discovery. Virtual screening. The huge numbers of molecules available in public and in-house databases means that there is a requirement for tools to rank compounds in order of decreasing probability of activity

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2001: constitutional reform

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Analyzing MD Results

Analyzing MD Results. Extracting system properties from the data written to the mdout files. MD information is written in the form: NSTEP = 100 TIME(PS) = 10.200 TEMP(K) = 297.23 PRESS = -1257.4 Etot = -73238.8859 EKtot = 18131.6434 EPtot = -91370.5294

177 views • 7 slides