Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery

2018 ◽  
pp. 195-215 ◽  
Author(s):  
Maciej Majewski ◽  
Sergio Ruiz-Carmona ◽  
Xavier Barril
Keyword(s):  
Drug Discovery ◽  
Novel Method

A Role for Virtual Biotechnology Companies in Drug Discovery and Development?

2013 ◽  
Vol 19 (3) ◽  
Author(s):  
Dianne Nicol ◽  
Johnathon Liddicoat ◽  
Christine Critchley
Keyword(s):  
Drug Discovery ◽  
Business Model ◽  
Early Stage ◽  
Policy Implications ◽  
Pharmaceutical Companies ◽  
Virtual Model ◽  
Journal Articles ◽  
Drug Discovery And Development ◽  
Biotechnology Companies ◽  
Novel Method

The orthodox business model of many drug discovery and development companies centres on adding value to early-stage discoveries prior to engaging with large pharmaceutical companies to bring products to market. Anecdotal observations suggest some companies are moving to a ‘virtual’ business model - instead of employing in-house scientists, a skeletal management team runs the company and out-sources all research and development. This article presents a novel method to determine whether companies are virtual, based on author bylines in peer-reviewed journal articles. Applying this method to Australian companies in this sector, the size of the cohort identified as virtual was much larger than anticipated, around 52%. The accuracy of this method has been verified statistically using interview data. This article discusses the value and limitations of this method, positing that it can be used to analyse industry and policy implications that may result from widespread adoption of the virtual model

scholarly journals A Kinetic Pump Integrated Microfluidic Plate (KIM-Plate) with High Usability for Cell Culture-Based Multiorgan Microphysiological Systems

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1007
Author(s):  
Kenta Shinha ◽  
Wataru Nihei ◽  
Hiroko Nakamura ◽  
Tomomi Goto ◽  
Takumi Kawanishi ◽  
...  
Keyword(s):  
Gene Expression ◽  
Drug Discovery ◽  
Culture Medium ◽  
Intestinal Cells ◽  
Microphysiological Systems ◽  
Innovative Tool ◽  
Novel Method ◽  
User Friendly ◽  
Gene Expression Levels

Microphysiological systems (MPSs), including organ-on-a-chip (OoC), have attracted attention as a novel method for estimating the effects and side effects of drugs in drug discovery. To reproduce the dynamic in vivo environment, previous MPSs were connected to pump systems to perfuse culture medium. Therefore, most MPSs are not user-friendly and have poor throughput. We aimed to develop a kinetic pump integrated microfluidic plate (KIM-Plate) by applying the stirrer-based micropump to an open access culture plate to improve the usability of MPSs. The KIM-Plate integrates six multiorgan MPS (MO-MPS) units and meets the ANSI/SBS microplate standards. We evaluated the perfusion function of the kinetic pump and found that the KIM-Plate had sufficient agitation effect. Coculture experiments with PXB cells and hiPS intestinal cells showed that the TEER of hiPS intestinal cells and gene expression levels related to the metabolism of PXB cells were increased. Hence, the KIM-Plate is an innovative tool for the easy coculture of highly conditioned cells that is expected to facilitate cell-based assays in the fields of drug discovery and biology because of its usability and high throughput nature.

A novel molecular representation with BiGRU neural networks for learning atom

2019 ◽  
Vol 21 (6) ◽  
pp. 2099-2111 ◽  
Author(s):  
Xuan Lin ◽  
Zhe Quan ◽  
Zhi-Jie Wang ◽  
Huang Huang ◽  
Xiangxiang Zeng
Keyword(s):  
Neural Networks ◽  
Drug Discovery ◽  
Related Problem ◽  
State Of The Art ◽  
Binary Classification ◽  
Classification Problems ◽  
Novel Method ◽  
Low Dimensional ◽  
Vector Representations ◽  
Gated Recurrent Unit

Abstract Molecular representations play critical roles in researching drug design and properties, and effective methods are beneficial to assisting in the calculation of molecules and solving related problem in drug discovery. In previous years, most of the traditional molecular representations are based on hand-crafted features and rely heavily on biological experimentations, which are often costly and time consuming. However, recent researches achieve promising results using machine learning on various domains. In this article, we present a novel method named Smi2Vec-BiGRU that is designed for learning atoms and solving the single- and multitask binary classification problems in the field of drug discovery, which are the basic and also key problems in this field. Specifically, our approach transforms the molecule data in the SMILES format into a set of sample vectors and then feeds them into the bidirectional gated recurrent unit neural networks for training, which learns low-dimensional vector representations for molecular drug. We conduct extensive experiments on several widely used benchmarks including Tox21, SIDER and ClinTox. The experimental results show that our approach can achieve state-of-the-art performance on these benchmarking datasets, demonstrating the feasibility and competitiveness of our proposed approach.

ChemInform Abstract: Drug Discovery by Combinatorial Chemistry - The Development of a Novel Method for the Rapid Synthesis of Single Compounds.

ChemInform ◽  
2010 ◽  
Vol 29 (10) ◽  
pp. no-no ◽  
Author(s):  
N. K. TERRETT ◽  
M. GARDNER ◽  
D. W. GORDON ◽  
R. J. KOBYLECKI ◽  
J. STEELE
Keyword(s):  
Drug Discovery ◽  
Combinatorial Chemistry ◽  
Rapid Synthesis ◽  
Novel Method

Drug Discovery by Combinatorial Chemistry—the Development of a Novel Method for the Rapid Synthesis of Single Compounds

1997 ◽  
Vol 3 (12) ◽  
pp. 1917-1920 ◽  
Author(s):  
Nicholas K. Terrett ◽  
Mark Gardner ◽  
David W. Gordon ◽  
Ryszard J. Kobylecki ◽  
John Steele
Keyword(s):  
Drug Discovery ◽  
Combinatorial Chemistry ◽  
Rapid Synthesis ◽  
Novel Method

scholarly journals A novel method using nuclear magnetic resonance for plasma protein binding assessment in drug discovery programs

2019 ◽  
Vol 167 ◽  
pp. 21-29 ◽  
Author(s):  
Mariana Gallo ◽  
Sara Matteucci ◽  
Nadine Alaimo ◽  
Erica Pitti ◽  
Maria V. Orsale ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Drug Discovery ◽  
Magnetic Resonance ◽  
Protein Binding ◽  
Plasma Protein Binding ◽  
Plasma Protein ◽  
Novel Method ◽  
Nuclear Magnetic

A novel method for assessing inhibition of ibuprofen chiral inversion and its application in drug discovery

2007 ◽  
Vol 335 (1-2) ◽  
pp. 63-69 ◽  
Author(s):  
Anita Reddy ◽  
Muhammed Hashim ◽  
Ziqiang Wang ◽  
Lara Penn ◽  
Charles J. Stankovic ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Chiral Inversion ◽  
Novel Method

scholarly journals New Methods for the Synthesis of Spirocyclic Cephalosporin Analogues

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 6035
Author(s):  
Alan X. Zhao ◽  
Louise E. Horsfall ◽  
Alison N. Hulme
Keyword(s):  
Drug Discovery ◽  
Protein Interactions ◽  
Molecular Modelling ◽  
Three Dimensional ◽  
Spiro Compounds ◽  
Synthetic Methodology ◽  
New Methods ◽  
Michael Type Addition ◽  
Novel Method

Spiro compounds provide attractive targets in drug discovery due to their inherent three-dimensional structures, which enhance protein interactions, aid solubility and facilitate molecular modelling. However, synthetic methodology for the spiro-functionalisation of important classes of penicillin and cephalosporin β-lactam antibiotics is comparatively limited. We report a novel method for the generation of spiro-cephalosporin compounds through a Michael-type addition to the dihydrothiazine ring. Coupling of a range of catechols is achieved under mildly basic conditions (K2CO3, DMF), giving the stereoselective formation of spiro-cephalosporins (d.r. 14:1 to 8:1) in moderate to good yields (28−65%).

The removal and morphology of intact biofilms from implanted venous access devices

1995 ◽  
Vol 53 ◽  
pp. 1020-1021
Author(s):  
M.A. Gregory ◽  
G.P. Hadley
Keyword(s):  
Patient Selection ◽  
Surgical Oncology ◽  
Venous Access ◽  
Common Procedure ◽  
Indwelling Catheters ◽  
Careful Patient ◽  
Novel Method ◽  
The Subject ◽  
Vascular Catheters ◽  
Venous Access Devices

The insertion of implanted venous access systems for children undergoing prolonged courses of chemotherapy has become a common procedure in pediatric surgical oncology. While not permanently implanted, the devices are expected to remain functional until cure of the primary disease is assured. Despite careful patient selection and standardised insertion and access techniques, some devices fail. The most commonly encountered problems are colonisation of the device with bacteria and catheter occlusion. Both of these difficulties relate to the development of a biofilm within the port and catheter. The morphology and evolution of biofilms in indwelling vascular catheters is the subject of ongoing investigation. To date, however, such investigations have been confined to the examination of fragments of biofilm scraped or sonicated from sections of catheter. This report describes a novel method for the extraction of intact biofilms from indwelling catheters.15 children with Wilm’s tumour and who had received venous implants were studied. Catheters were removed because of infection (n=6) or electively at the end of chemotherapy.

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