Traffic flow routing and scheduling in a food supply network

Purpose – The purpose of this paper is to focus on the reference model of a grid-like supply network that enables formulation of delivery routing and scheduling problems in the context of the periodic vehicle routing problem. Design/methodology/approach – The conditions for seamless (collision-free) synchronization of periodically executed local transport processes presented in this paper guarantee cyclic execution of supply processes, thereby preventing traffic flow congestion. Findings – Systems that satisfy this characteristic, cyclic deliveries executed along supply chains are given and what is sought is the number of vehicles needed to operate the local transport processes in order to ensure delivery from and to specific loading/unloading points on given dates. Determination of sufficient conditions guaranteeing the existence of feasible solutions that satisfy these constraints makes it possible to solve the considered class of problems online. Practical implications – The computer experiments reported in this paper show the possibilities of practical application of the proposed approach in the construction of decision support systems for food supply chain management. Originality/value – The aim of the present work is to develop a methodology for the synthesis of regularly structured supply networks that would ensure fixed cyclic execution of local transport processes. The proposed methodology, which implements sufficient conditions for the synchronization of local cyclic processes, allows one to develop a method for rapid prototyping of supply processes that satisfies the time windows constraints given

Tool speed and polarity effects in micro-EDM drilling of 316L stainless steel

This paper focuses on the issues of Resistor-Capacitor-based Electrical Discharge Micro-Machining process and investigates the effects of tool speed and polarity on the performance measures such as Tool Wear Rate, Material Removal Rate, Overcut and Taper Angle by drilling on 316L Stainless Steel. Taguchi’s L54 mixed orthogonal array design is employed to conduct experiments by varying tool polarity at two levels and voltage, capacitance, spindle speed at three levels. The cause and effect relationship between the experimental factors and responses are analysed and discussed using Factorial Analysis of Variance technique. Optimum combinations of machining parameters are also evaluated using Taguchi-based Grey Relational Analysis, by considering grey relational grade matrix and influence of process parameters on the responses. Further, microscopic analysis is done to identify the micro-voids, globular formation, and cracks present on the surface of the hole produced under various machining conditions

Rapid Quantification of Molecular Diversity for Selective Database Acquisition

There is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which this can be achieved is by acquiring external datasets that will enhance an existing database. This paper describes a rapid procedure for the selection of external datasets using a measure of structural diversity that is calculated from sums of pairwise intermolecular structural similarities

Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy

High Throughput Screening (HTS) is a successful strategy for finding hits and leads that have the opportunity to be converted into drugs. In this paper we highlight novel computational methods used to select compounds to build a new screening file at Pfizer and the analytical methods we used to assess their quality. We also introduce the novel concept of molecular redundancy to help decide on the density of compounds required in any region of chemical space in order to be confident of running successful HTS campaigns

IDSS: deformation invariant signatures for molecular shape comparison

<p>Abstract</p> <p>Background</p> <p>Many molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC) treat them as rigid bodies, which may lead to incorrect measure of the shape similarity of flexible molecules.</p> <p>Results</p> <p>To address the issue we introduce a new shape descriptor, called Inner Distance Shape Signature (IDSS), for describing the 3D shapes of flexible molecules. The inner distance is defined as the length of the shortest path between landmark points within the molecular shape, and it reflects well the molecular structure and deformation without explicit decomposition. Our IDSS is stored as a histogram which is a probability distribution of inner distances between all sample point pairs on the molecular surface. We show that IDSS is insensitive to shape deformation of flexible molecules and more effective at capturing molecular structures than traditional shape descriptors. Our approach reduces the 3D shape comparison problem of flexible molecules to the comparison of IDSS histograms.</p> <p>Conclusion</p> <p>The proposed algorithm is robust and does not require any prior knowledge of the flexible regions. We demonstrate the effectiveness of IDSS within a molecular search engine application for a benchmark containing abundant conformational changes of molecules. Such comparisons in several thousands per second can be carried out. The presented IDSS method can be considered as an alternative and complementary tool for the existing methods for rigid MSC. The binary executable program for Windows platform and database are available from <url>https://engineering.purdue.edu/PRECISE/IDSS</url>.</p

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs.

This is the original submitted version, before peer review. The final peer-reviewed version is available from ACS at http://pubs.acs.org/doi/abs/10.1021/ci500721x.Activity landscape modeling is mostly a descriptive technique that allows rationalizing continuous and discontinuous SARs. Nevertheless, the interpretation of some landscape features, especially of activity cliffs, is not straightforward. As the nature of activity cliffs depends on the ligand and the target, information regarding both should be included in the analysis. A specific way to include this information is using protein-ligand interaction fingerprints (IFPs). In this paper we report the activity landscape modeling of 507 ligand-kinase complexes (from the KLIFS database) including IFP, which facilitates the analysis and interpretation of activity cliffs. Here we introduce the structure-activity-interaction similarity (SAIS) maps that incorporate information on ligand-target contact similarity. We also introduce the concept of interaction cliffs defined as ligand-target complexes with high structural and interaction similarity but have a large potency difference of the ligands. Moreover, the information retrieved regarding the specific interaction allowed the identification of activity cliff hot spots, which help to rationalize activity cliffs from the target point of view. In general, the information provided by IFPs provides a structure-based understanding of some activity landscape features. This paper shows examples of analyses that can be carried out when IFPs are added to the activity landscape model.M-L is very grateful to CONACyT (No. 217442/312933) and the Cambridge Overseas Trust for funding. AB thanks Unilever for funding and the European Research Council for a Starting Grant (ERC-2013- StG-336159 MIXTURE). J.L.M-F. is grateful to the School of Chemistry, Department of Pharmacy of the National Autonomous University of Mexico (UNAM) for support. This work was supported by a scholarship from the Secretariat of Public Education and the Mexican government

Dissociating memory accessibility and precision in forgetting

Forgetting involves the loss of information over time; however, we know little about what form this information loss takes. Do memories become less precise over time, or do they instead become less accessible? Here we assessed memory for word–location associations across four days, testing whether forgetting involves losses in precision versus accessibility and whether such losses are modulated by learning a generalizable pattern. We show that forgetting involves losses in memory accessibility with no changes in memory precision. When participants learned a set of related word–location associations that conformed to a general pattern, we saw a strong trade-off; accessibility was enhanced, whereas precision was reduced. However, this trade-off did not appear to be modulated by time or confer a long-term increase in the total amount of information maintained in memory. Our results place theoretical constraints on how models of forgetting and generalization account for time-dependent memory processes. Protocol registration: The stage 1 protocol for this Registered Report was accepted in principle on 4 June 2019. The protocol, as accepted by the journal, can be found at https://doi.org/10.6084/m9.figshare.c.4368464.v1