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Recent Approaches in Computational Drug Delivery System
2019
Zenodo
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Computational Drug Delivery is a unique way which utilizes computer aided simulations of models based on the Computational Fluid Dynamics (CFD), Volume of Fluid (VOF) technique and Molecular Dynamics ( ...
MD) combined with medical imaging techniques such as Computerized Axial Tomography (CAT) Scan, Magnetic Resonance Imaging (MRI) and Ultrasound to simulate in vivo conditions for better understanding of ...
N Martinho, LC Silva, HF Florindo, Brocchini, T Barata, M Zloh (2017), "Practical computational toolkits for dendrimers and dendrons structure design", Journal of Computer-Aided Molecular Design, Volume ...
doi:10.5281/zenodo.3378213
fatcat:t5yecegb75dlxgktf43q7cte7y
A bibliometric analysis of the Journal of Molecular Graphics and Modelling
2007
Journal of Molecular Graphics and Modelling
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This paper reviews the articles published in Volumes 2-24 of the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics), focusing on the changes that have occurred in ...
The scope of the journal includes all aspects of molecular modelling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and ...
can be created for Journal of Chemical Information and Modeling and for Journal of Computer-Aided Molecular Design, the two top-ranked journals here. ...
doi:10.1016/j.jmgm.2007.03.008
pmid:17434326
fatcat:mkd6pjcwrrgddoead5a4xo57dq
Computer-aided drug design platform using PyMOL
2010
Journal of Computer-Aided Molecular Design
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Over the past couple of decades, many powerful standalone tools for computer-aided drug discovery have been developed in academia providing insight into protein-ligand interactions. ...
Utilizing PyMOL we have developed such a graphical user interface incorporating individual academic packages designed for protein preparation (AMBER package and Reduce), molecular mechanics applications ...
Acknowledgments We would like to thank Ulf Ryde for access to the programs changepdb and changecrd that facilitate the estimation of entropic contributions to the free energy of binding. ...
doi:10.1007/s10822-010-9395-8
pmid:21053052
fatcat:6yt4rjgpbbcttmohrlgicwk6s4
Molecular Docking in Drug Discovery
2021
Journal of Pharmaceutical Research International
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In last few years the Computer Aided Drug Design and Discovery is many success rates. In academics and many pharmaceutical industries for drug lead discovery they adopt the Computational Drug Design. ...
Molecular docking method complication is optimization of lead molecule, biological pathway evaluation and de Novo drug design. ...
It is not helpful for the Rapid designing and discovery of New Therapeutic Entity. Computer Aided Drug Design
1. ...
doi:10.9734/jpri/2021/v33i30b31639
fatcat:dvvvpjjcmbhthhcvfasybcb2je
Recent patent applications in computational biotechnologies
2013
Nature Biotechnology
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This review should help readers find patented computer tools useful for facilitating rapid and cost-effective identification of new hit compounds. ...
volume 31 number 1 JAnuArY 2013 nature biotechnology tures and interfaces. Different applications and approaches facilitating the drug discovery process are reported. ...
homology modeling tools together with all-atom molecular dynamics methodology for the analysis of macromolecular struc- US 20100068217 Computational protocols for the design of epitope-protein scaffolds ...
doi:10.1038/nbt.2483
fatcat:6o4di6zlnza5rbmtxhfycdzkem
A REVIEW ON COMPUTER AIDED DRUG DESIGN IN DRUG DISCOVERY
2017
World Journal of Pharmacy and Pharmaceutical Sciences
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Computer aided drug design (CADD) is an evolving cascade of research area encompassing many facets. ...
Computer-aided drug design (CADD) is an exciting and diverse discipline where various aspects of applied and basic research merge and stimulate each other. ...
[33] gand-Based Computer-Aided Drug Design The ligand-based computer-aided drug discovery (LBDD) approach involves the analysis of ligands known to interact with a target of interest. ...
doi:10.20959/wjpps20177-9450
fatcat:kgp2zzmanzck5inp3hth53crqu
Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Professor John Newman
2017
Journal of the Electrochemical Society
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Advancing our understanding of electrochemical phenomena, and ultimately improving the operation and design of electrochemical systems, is aided by the use of advanced simulation tools that enable researchers ...
issue of the Journal of the Electrochemical Society is devoted to the mathematical modeling of electrochemical systems across multiple scales. ...
Advancing our understanding of electrochemical phenomena, and ultimately improving the operation and design of electrochemical systems, is aided by the use of advanced simulation tools that enable researchers ...
doi:10.1149/2.0731711jes
fatcat:uu4yhgyt2zdctiw6ppb33jmm6q
Page 1976 of Cellular and Molecular Life Sciences Vol. 57, Issue 13-14
[page]
2000
Cellular and Molecular Life Sciences
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The Internet Archive has digitized a microfilm copy of this work. It may be possible to borrow a copy for reading.
Design 11: 557-569
Stahl M., Taroni C. and Schneider G. (2000) Mapping of protein surface and prediction of enzyme class by a self-orga- nizing neural network. ...
L. (1983) Computer representation of molecular surfaces. IEEE Comput. Graphics Appl. 3: 21-29
Max N. (1984) Computer representation of molecular sur- faces. J. Mol. Graphics 2: 8-13
Richards F. ...
Periodic surface modeling for computer aided nano design
2007
Computer-Aided Design
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In this paper, we propose a periodic surface model for computer aided nano design such that geometry of atoms and molecules can be constructed parametrically. ...
Current solid and surface modeling methods based on Euclidean geometry in traditional computer aided design are not efficient in constructing a large number of atoms and particles. ...
Introduction To accelerate the development of nanotechnology, computer aided design tools are critical to solve the "lack of design" issue, which is that no extensive and systematic design of nano systems ...
doi:10.1016/j.cad.2006.09.005
fatcat:c3j2wb3kofglxko5lgaha64ese
Mechanical response of human red blood cells in health and disease: Some structure-property-function relationships
2006
Journal of Materials Research
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., "Algorithms in FastStokes and its application to micromachined device simulation", IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems", Vol. 25, February 2006. 5. ...
Z., "Super paramagnetic clustering of DNA sequences", Journal of Biological Physics, Vol. 32, pp. 11-25, January 2006. 3. Han L. Y., Lin H. H., Li Z. R., Zheng C. J., Cao Z. W., Xie B. Z. & Chen Y. ...
doi:10.1557/jmr.2006.0260
fatcat:4ruti2b44ffvnmzqkzf2ipok6i
Challenges for chemoinformatics education in drug discovery
2006
Drug Discovery Today
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drugs, such as Viracept 1 (Pfizer), can be traced directly to the application of computer-aided drug design [2] . ...
Volume 11, Numbers 9/10 May 2006 REVIEWS (1) ), and at the University of Pittsburgh, Bradford, PA, USA, a molecular informatics BS was proposed in the 2004-2005 academic year. ...
The latest step in this ambitious project to digitize all of Elsevier's journals back to volume one, issue one, is the addition of the highly cited Cell Press journal collection on ScienceDirect. ...
doi:10.1016/j.drudis.2006.03.010
pmid:16635806
fatcat:p7dza6ikpfdcxlbbizo3xr46iu
Frontmatter
[chapter]
2007
Reviews in computational chemistry
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of Chemometrics (1987), Journal of Computer-Aided Molecular ,Design (1987), Molecular Simulations (1987), and Tetrahedron Computer Methodology (1988). ...
This chapter shows how computational chemistry techniques, which aid in molecular design, also have application in analytical chemistry. ...
doi:10.1002/9780470125786.fmatter
fatcat:h7by4l3udraa5nnepmdsfl5iba
Computer-aided design and solvent selection for organic paint and coating formulations
2022
Progress in organic coatings
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Abbreviations: BOD 5 /COD, 5-day biological oxygen demand/chemical oxygen demand; C, cost; CAMD, computer-aided molecular design; CAPD, computer-aided product design; CI, connectivity index; EH&S, Environment ...
The computer-aided product design (CAPD) method aims to improve and expand the current state of computer-aided coating formulation through a combination of databases and models capable of estimating various ...
Background
Computer-aided product design and molecular design of chemical products The basis for the proposed product design methodology is a general framework for computer-aided design of chemical products ...
doi:10.1016/j.porgcoat.2021.106568
fatcat:ompcqhk3crbltdn6zav6rbjlq4
Use of computer in drug design and drug discovery: A review
2012
International Journal of Pharmaceutical and Life Sciences
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Now a days Computer Aided Drug Design (CADD) technologies are used in nanotechnology, molecular biology, biochemistry etc. ...
The addition of computer aided drug design technologies to the R&D approaches of a company, could lead to a reduction in the cost of drug design and development by up to 50%. 4 Drug discovery and computer ...
The
Biochemical Transformation Where no knowledge about the macromolecular target in atomic detail exists, then it is still possible to utilize computer-aided design techniques. ...
doi:10.3329/ijpls.v1i2.12955
fatcat:giml7dhpmfaezpwwdxfonqttcm
Introduction to Computational Methods and Their Applications in Chemistry
2018
Modern applications in Pharmacy & Pharmacology
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Some recent trends have been emerged and developed in the field of designing of compounds which may include microwave synthesis, computer aided designing etc. ...
Out of these methods this present talk/presentation will focus on computer aided designing i.e. studying and designing of compounds of on the PC first without trying a lot of synthesis in the lab. ...
Computer aided spectral simulation of IR spectra of compounds can be done on the basis of normal mode analysis (Table 2 ). ...
doi:10.31031/mapp.2018.02.000531
fatcat:qmw7qkaqw5hczjzvf24u2zx2d4
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