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Editorial: In Silico Studies in Drug Research Against Neurodegenerative Diseases

Luciana Scotti, Marcus T. Scotti
2018 Current Neuropharmacology  
Theoretical studies using in silico methods have aided in the process of drug discovery, and retain the advantages of selecting potential compound leads in less time, and of saving money that would have  ...  A review by Dr Sehgal and colleagues; "Current therapeutic molecules and targets in neurodegenerative diseases based on in silico drug designing"; reported on in silico tools and drug targeting techniques  ... 
doi:10.2174/1570159x1606180608103840 pmid:29938615 pmcid:PMC6080093 fatcat:sq5usll6frhpfp76y3hunjj4wi

Positioning ADMET in silico tools in drug discovery

Sandeep Modi
2004 Drug Discovery Today  
Positioning ADMET in silico tools in drug discovery Recently there has been a dramatic increase in the size of compound collections in pharmaceutical companies and also, because of ultra high-throughput  ...  If we are to fully capitalize on the opportunities presented by in silico tools, implementation and integration of these tools into drug discovery processes needs to be carried out in a rational and systematic  ... 
doi:10.1016/s1359-6446(04)02956-3 pmid:14765543 fatcat:vnujmcxxsna2rorghe2vwzt6pa

Target2DeNovoDrug : a novel programmatic tool for deep learning based de novo drug design for a target of interest [article]

Rafal Madaj, Ben Geoffrey A S, Pavan Preetham Valluri, Akhil Sanker
2020 bioRxiv   pre-print
A novel programmatic tool that can be used in aid of in silico-deep learning based de novo drug design for any target of interest has been reported.  ...  The future scope of the tool involves, running the tool on a High Performance Cluster for all known target signatures to generate data that will be useful to drive AI and Big data driven drug discovery  ...  The presented work involves an assemblage of a variety of AI methods for drug discovery along with incorporation of in silico techniques to provide a holistic tool for automated drug discovery.  ... 
doi:10.1101/2020.12.11.421768 fatcat:g74df2kk2fhpdpkv2onbnuh44m

In Silico Pharmacology: Computer-Aided Methods Could Transform Drug Development

Chandra Shekhar
2008 Chemistry and Biology  
In parallel with techniques for drug discovery, in silico methods for drug development began to emerge in the 1970s.  ...  In silico methods can now simulate practically every aspect of drug discovery and development.  ... 
doi:10.1016/j.chembiol.2008.05.001 pmid:18482690 fatcat:cqa75hkuijfbrf7aufsqfalmw4

Computational Drug Design and Molecular Dynamic Studies-A Review

Maithri G, Manasa B, Vani SS, Narendra A, Harshita T
2017 International Journal of Biomedical Data Mining  
At present, a new approach towards the use of computational chemistry and molecular modeling for in-silico drug design.  ...  Therefore in-silico methods have been of great importance in target identification and in prediction of novel drugs.  ...  In-silico drug design and development is a very intricate, time consuming process. In-silico methods can help in identifying drug targets via computational tools.  ... 
doi:10.4172/2090-4924.1000123 fatcat:muzpq5eunfhs5flkdkxnq5e7ca


Vanderlan Nogueira Holanda
2021 Revista Interfaces Saúde Humanas e Tecnologia  
ONE STEP BEFORE THE WORKBENCH: THE USE OF CHEMINFORMATICS TOOLS IN DRUG DISCOVERY The searching for new drugs has been the objective of several research groups around the world and involves a many area  ...  Repurposing FDA-approved drugs to fight COVID-19 using in silico methods: Targeting SARS-CoV-2 RdRp enzyme and host cell receptors (ACE2, CD147) through virtual screening and molecular dynamic simulations  ... 
doi:10.16891/2317-434x.v9.e2.a2021.pp995-996 fatcat:wrck2kucknesbmk5wrqtnwloke

In silico research in drug discovery

Georg C. Terstappen, Angelo Reggiani
2001 TIPS - Trends in Pharmacological Sciences  
Capelli (Chemistry Dept) and F. Caldara (Dept Biology) for helpful discussions and comments on the manuscript.  ...  In silico research in drug discovery Georg C.  ...  The need for timely adaptation and application of in silico approaches in pharmaceutical research has clearly been recognized and is expected to improve further the overall efficiency of drug discovery  ... 
doi:10.1016/s0165-6147(00)01584-4 pmid:11165668 fatcat:2zvwp5reebewhhwe2wenlap4ny

The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries

Sandeep Modi, Michael Hughes, Andrew Garrow, Andrew White
2012 Drug Discovery Today  
In this article we discuss limitations and strengths of these in silico tools.  ...  As a solution, we propose an integrated workflow for combined use of data extraction, quantitative structure activity relationships and read-across methods.  ...  A study [34] shows and suggests how in silico models for hERG inhibition can be used as early screening tools for eliminating potent hERG inhibitors from chemical libraries in early drug discovery.  ... 
doi:10.1016/j.drudis.2011.10.022 pmid:22063083 fatcat:yanscuoegfhd5c726p6m6awy5i

Advancing Computer-Aided Drug Discovery (ACADD): In-Silico Approach towards Nuclear Receptors by Big Data

K. Palaniammal, M. Saravana Roentgen Mani, R. Mohan Kumar
2021 Journal of Pharmaceutical Research International  
Advancing Computer-aided drug discovery (ACADD) is an effective tool in reducing the time and cost of research and development.  ...  This study deals with the evaluation of the nuclear receptors for the in-silico biological activity using ligand betulinic acid and dexamethasone.  ...  In-silico high throughput screening (in-silico HTS) is one such tool that is widely used for screening of ligands.  ... 
doi:10.9734/jpri/2021/v33i30a31612 fatcat:w54m4nigbjgpvcixadjcweowy4

Drug Design—Chemistry and Biology

Tomi K. Sawyer
2001 BioTechniques  
The 3-D structure of the nonreceptor tyrosine kinase, Src, a multidomain (SH3, SH2, and kinase) signal transduction protein (see text for details).  ...  In many ways, drug design is an "art" that utilizes key concepts and in silico tools (3-D molecular modeling and related computational methods, including both cheminformatics and bioinformatics), integrates  ...  of our existing in silico tools, chemistry, and biology.  ... 
doi:10.2144/01315dd01 pmid:11730023 fatcat:a7ezod43sbedxc3wwrjgxoqh2e

Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation

Stefano Alcaro, Maria Laura Bolognesi, Alfonso T. García-Sosa, Simona Rapposelli
2019 Frontiers in Chemistry  
This research topic has covered most of the competencies encompassed in such a modern and stimulating field of drug discovery.  ...  We are aware that it is far more complex than what this research topic can capture, but we wish we can contribute to add pieces to the puzzle of rational and effective multi-target drug discovery.  ...  The fourth is dedicated to advanced methods for the in silico estimation of multi-target ligands by means of docking and virtual screening tools.  ... 
doi:10.3389/fchem.2019.00071 pmid:30834243 pmcid:PMC6387964 fatcat:ooqqd5kdtjei5dg7vgorgl4hsm

Transformation of Drug Discovery towards Artificial Intelligence: An in Silico Approach [chapter]

Ruby Srivastava
2021 Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]  
in drug discovery.  ...  Computational methods play a key role in the design of therapeutically important molecules for modern drug development.  ...  Shrish Tiwari, Bioinformatics, CSIR-Centre for Cellular and Molecular Biology, Hyderabad and Dr. G. Narahari Sastry, Director, NEIST for the technical support.  ... 
doi:10.5772/intechopen.99018 fatcat:eyhgxoz2xrcbhiiguum5zinzgi

In silico toxicology models and databases as FDA Critical Path Initiative toolkits

Luis G Valerio
2011 Human Genomics  
and clinical data at the US Food and Drug Administration, Center for Drug Evaluation and Research.  ...  In silico toxicology methods are practical, evidence-based and high throughput, with varying accuracy.  ...  The author alone is responsible for the content and writing of the article.  ... 
doi:10.1186/1479-7364-5-3-200 pmid:21504870 pmcid:PMC3500173 fatcat:hkkrx3wwcvdrnmer6pwbaolx7a

In-silico drug design: An approach which revolutionarised the drug discovery process

A Wadood, N Ahmed, L Shah, A Ahmad, H Hassan, S Shams
2013 OA Drug Design and Delivery  
Discussion Methods used in in-silico drug design There are many important methods in in-silico drug design research that are discussed below.  ...  In-silico methods have been of great importance in target identification and in prediction of novel drugs.  ... 
doi:10.13172/2054-4057-1-1-1119 fatcat:5seaz6okrbd23iygtaccn4lrea


2021 International Journal of Biology Pharmacy and Allied Sciences  
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.  ...  In silico docking of polyphenolic compounds against caspase 3-HeLa cell line protein. Int J Drug Dev Res. 2017; 9(3): 28-32.  ...  Shyamala Devi for the technical support.  ... 
doi:10.31032/ijbpas/2021/10.10.5671 fatcat:2fn363btqnbirejamsbbzor6tq
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