Computational methods in drug discovery.
TLDR
An overview of computational methods used in different facets of drug discovery and highlight some of the recent successes is presented, both structure-based and ligand-based drug discovery methods are discussed.Abstract:
The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has made available a substantial amount of sequence data that can be used in various drug discovery projects. Additionally, increasing knowledge of biological structures, as well as increasing computer power have made it possible to use computational methods effectively in various phases of the drug discovery and development pipeline. The importance of in silico tools is greater than ever before and has advanced pharmaceutical research. Here we present an overview of computational methods used in different facets of drug discovery and highlight some of the recent successes. In this review, both structure-based and ligand-based drug discovery methods are discussed. Advances in virtual high-throughput screening, protein structure prediction methods, protein-ligand docking, pharmacophore modeling and QSAR techniques are reviewed.read more
Citations
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Molecular docking and simulation study for synthesis of alternative dapsone derivative as a newer antileprosy drug in multidrug therapy.
Shasank S. Swain,Shasank S. Swain,Sudhir Kumar Paidesetty,Budheswar Dehury,Jyotirmaya Sahoo,Sundeep Chaitanya Vedithi,Namita Mahapatra,Tahziba Hussain,Rabindra N. Padhy +8 more
TL;DR: This study suggested that DD3 could be further promoted as newer antileprosy agent as the principles of medicinal chemistry and bioinformatics tools help to locate effective therapeutics to minimize resources and time in current drug development modules.
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Natural and Synthetic Drugs Used for the Treatment of the Dementia
TL;DR: This review is devoted to comparative pharmacological analysis of synthetic drugs such as memantine and its isomers, as well as tacrine, velnacrine, rivastigmine, and donepezil, with natural alkaloids, terpenoids, and triterpenoid peroxides, which are used to treat dementia, Alzheimer's and Parkinson's diseases, myasthenia gravis and other neurodegenerative diseases.
Journal ArticleDOI
Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors
TL;DR: The performance of different docking scoring function, free energy perturbation, MM-GBSA and QM/MM- GBSA were evaluated and a force field-based scoring function is more suitable for ranking congeneric compounds.
Journal ArticleDOI
Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking
Jeffrey R. Wagner,Christopher Churas,Shuai Liu,Robert V. Swift,Michael Chiu,Chenghua Shao,Victoria A. Feher,Stephen K. Burley,Michael K. Gilson,Michael K. Gilson,Rommie E. Amaro +10 more
TL;DR: The results can be used to identify the strengths and weaknesses of current approaches, help map docking problems to the algorithms most likely to overcome them, and illuminate areas of unmet need in structure-guided drug design.
Journal ArticleDOI
Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents.
TL;DR: This work computationally evaluated and reported the inhibitory activity found in meridianins A–G, a group of marine indole alkaloids isolated from the marine tunicate Aplidium, against various protein kinases involved in Alzheimer’s disease (AD).
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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