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Recent Approaches in Computational Drug Delivery System

Munaf Jiwani, Harsh Pathak, Mehul Rohit, Himanshu K Solanki, Dipta Sarkar
2019 Zenodo  
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

Peter Willett
2007 Journal of Molecular Graphics and Modelling  
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

Markus A. Lill, Matthew L. Danielson
2010 Journal of Computer-Aided Molecular Design  
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

Rani T. Bhagat, Santosh R. Butle, Deepak S. Khobragade, Sagar B. Wankhede, Chandani C. Prasad, Divyani S. Mahure, Ashwini V. Armarkar
2021 Journal of Pharmaceutical Research International  
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

Julien Muzard
2013 Nature Biotechnology  
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

Pratik Swarup Das
2017 World Journal of Pharmacy and Pharmaceutical Sciences  
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

John W. Weidner, Perla B. Balbuena, Adam Z. Weber, Venkat Srinivasan, Venkat R. Subramanian
2017 Journal of the Electrochemical Society  
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  
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

Yan Wang
2007 Computer-Aided Design  
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

S. Suresh
2006 Journal of Materials Research  
., "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

David J. Wild, Gary D. Wiggins
2006 Drug Discovery Today  
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  
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

Markus Enekvist, Xiaodong Liang, Xiangping Zhang, Kim Dam-Johansen, Georgios M. Kontogeorgis
2022 Progress in organic coatings  
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

Md Mofizur Rahman, Md Rezaul Karim, Md Qamrul Ahsan, Abul Bashar Ripon Khalipha, Mohammed Raihan Chowdhury, Md Saifuzzaman
2012 International Journal of Pharmaceutical and Life Sciences  
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

Kishor Arora
2018 Modern applications in Pharmacy & Pharmacology  
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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