Search results for "Simulation"
showing 10 items of 5095 documents
A Machine Learning-Based Prediction Platform for P-Glycoprotein Modulators and Its Validation by Molecular Docking
2019
P-glycoprotein (P-gp) is an important determinant of multidrug resistance (MDR) because its overexpression is associated with increased efflux of various established chemotherapy drugs in many clinically resistant and refractory tumors. This leads to insufficient therapeutic targeting of tumor populations, representing a major drawback of cancer chemotherapy. Therefore, P-gp is a target for pharmacological inhibitors to overcome MDR. In the present study, we utilized machine learning strategies to establish a model for P-gp modulators to predict whether a given compound would behave as substrate or inhibitor of P-gp. Random forest feature selection algorithm-based leave-one-out random sampl…
From Toys to Games: Overcoming the View of Natural Selection as a Filter
2016
Concurrent Molecular Dynamics Simulation of ST2 Water on a Transputer Array
1988
Abstract A concurrent implementation of a Molecular Dynamics program for ST2 water molecules is presented, which exploits the great potentialities of the Transputer arrays for statistical mechanical calculations. High load-balance efficiency is obtained using a new task decomposition algorithm which evenly distributes particles and interaction calculations among the processors. This approach can also help to solve efficiently the more general problem of task distribution in parallel computing of symmetric pairwise system properties.
ADME Prediction with KNIME: Development and Validation of a Publicly Available Workflow for the Prediction of Human Oral Bioavailability.
2020
In silico prediction of human oral bioavailability is a relevant tool for the selection of potential drug candidates and for the rejection of those molecules with less probability of success during the early stages of drug discovery and development. However, the high variability and complexity of oral bioavailability and the limited experimental data in the public domain have mainly restricted the development of reliable in silico models to predict this property from the chemical structure. In this study we present a KNIME automated workflow to predict human oral bioavailability of new drug and drug-like molecules based on five machine learning approaches combined into an ensemble model. Th…
Passenger Car Equivalents for Heavy Vehicles at Roundabouts. a Synthesis Review
2019
Passenger Car Equivalents (PCEs in the following) are used to transform a mixed fleet of vehicles into a fleet of equivalent passenger cars and to analyze capacity and level-of-service of roads and intersections. Most roundabouts guidelines propose constant values for PCEs but a single PCE value can result improper under heterogeneous traffic conditions. PCEs should be vary with traffic and road conditions and consequently PCEs applied to undersaturated traffic conditions can overestimate the heavy vehicle effect or be not sensitive to the traffic level or characteristics of heavy vehicles. Compared to other at-grade intersections, the interaction between the operational performances of the…
Computational issues in fitting joint frailty models for recurrent events with an associated terminal event.
2020
Abstract Background and objective: Joint frailty regression models are intended for the analysis of recurrent event times in the presence of informative drop-outs. They have been proposed for clinical trials to estimate the effect of some treatment on the rate of recurrent heart failure hospitalisations in the presence of drop-outs due to cardiovascular death. Whereas a R-software-package for fitting joint frailty models is available, some technical issues have to be solved in order to use SASⓇ 1 software, which is required in the regulatory environment of clinical trials. Methods: First, we demonstrate how to solve these issues by deriving proper likelihood-decompositions, in particular fo…
Coordination and Sociability for Intelligent Virtual Agents
2008
This paper presents a multi-agent framework designed to simulate synthetic humans that properly balance task oriented and social behaviors. The work presented in this paper focuses on the social library integrated in BDI agents to provide socially acceptable decisions. We propose the use of ontologies to define the social relations within an artificial society and the use of a market based mechanism to reach sociability by means of task exchanges. The social model balances rationality, to control the global coordination of the group, and sociability, to simulate relations (e.g. friendliness) and reciprocity among agents. The multi-agent framework has been tested successfully in dynamic envi…
A framework for modelling the biomechanical behaviour of the human liver during breathing in real time using machine learning
2017
Progress in biomechanical modelling of human soft tissue is the basis for the development of new clinical applications capable of improving the diagnosis and treatment of some diseases (e.g. cancer), as well as the surgical planning and guidance of some interventions. The finite element method (FEM) is one of the most popular techniques used to predict the deformation of the human soft tissue due to its high accuracy. However, FEM has an associated high computational cost, which makes it difficult its integration in real-time computer-aided surgery systems. An alternative for simulating the mechanical behaviour of human organs in real time comes from the use of machine learning (ML) techniq…
Off-line Programming and simulation for automatic robot control software generation
2007
In this paper an off-line programming approach for welding robots is presented. The approach is based on the integration of a software tool for robot simulation and an user-friendly interface for automatic generation of the control program. The user can graphically arrange the components in a robotic work-cell and simulate the movements and operations of robotic arms before converting motions and operating sequences in controller-specific tasks. This methodology guarantees high level of flexibility of the robotic system when high variety of work-pieces needs to be welded. The approach has been implemented and tested in a real welding work-cell.
Matlab-based interface for the simultaneous acquisition of force measures and Doppler ultrasound muscular images
2012
This paper tackles the design of a graphical user interface (GUI) based on Matlab (MathWorks Inc., MA), a worldwide standard in the processing of biosignals, which allows the acquisition of muscular force signals and images from a ultrasound scanner simultaneously. Thus, it is possible to unify two key magnitudes for analyzing the evolution of muscular injuries: the force exerted by the muscle and section/length of the muscle when such force is exerted. This paper describes the modules developed to finally show its applicability with a case study to analyze the functioning capacity of the shoulder rotator cuff.