Role of basic aminoalkyl chains in the lead optimization of Indoloquinoline alkaloids

2021 ◽  
pp. 113938
Author(s):  
Vijay K. Nuthakki ◽  
Ramesh Mudududdla ◽  
Sandip B. Bharate
Keyword(s):  
Lead Optimization

NMR spectroscopy in drug design

2001 ◽  
Vol 73 (9) ◽  
pp. 1429-1436 ◽  
Author(s):  
Markus Heller ◽  
Horst Kessler
Keyword(s):  
Small Molecules ◽  
Lead Optimization ◽  
Drug Candidate ◽  
Resonance Spectroscopy ◽  
Ligand Complex ◽  
New Techniques ◽  
Lead Finding ◽  
Efficient Screening ◽  
Insight Into

The process of preclinical drug discovery consists of two steps: finding of initial hits (binding ligands to a medicinal relevant target, usually a protein) and lead optimization. Nuclear magnetic resonance spectroscopy is a powerful tool that can provide valuable information to every step of drug development. NMR is commonly used for characterizing the structure and molecular dynamics of target or ligand molecules. During the structure-based lead optimization, NMR provides insight into the structural and dynamical properties of the target-ligand complex. Recently, the use of NMR in the lead finding process by screening technologies has been shown. For the latter use, new techniques have also been developed. Those techniques, in combination with high throughput, have lead to an efficient screening of libraries composed of small molecules. In this article, the role of NMR during the discovery of a drug candidate is described.

scholarly journals Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects

2019 ◽  
Vol 1 (2) ◽  
pp. FDD15 ◽  
Author(s):  
Dimitar Yonchev ◽  
Martin Vogt ◽  
Jürgen Bajorath
Keyword(s):  
Dual Role ◽  
Lead Optimization ◽  
Computational Method ◽  
Future Perspective ◽  
Diagnostic Tools ◽  
Future Research ◽  
Activity Prediction ◽  
Computational Evaluation ◽  
Scientific Context

Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compound optimization are discussed and the Compound Optimization Monitor (COMO) method is introduced and put into scientific context. Methodology & calculations: The methodological concept and the COMO scoring scheme are described in detail. Results & discussions: Calculation parameters are evaluated, and profiling results reported for an ensemble of analog series. Future perspective: The dual role of virtual analogs as diagnostic tools for progress evaluation and as potential candidates for lead optimization is discussed. In light of this dual role, interfacing COMO with machine learning for compound activity prediction and prioritization of candidates is highlighted as a future research objective.

Role of Mechanistic Transport Studies in Lead Optimization

2007 ◽  
pp. 25-47 ◽  
Author(s):  
Jerome Hochman ◽  
Qin Mei ◽  
Masayo Yamazaki ◽  
Cuyue Tang ◽  
Thomayant Prueksaritanont ◽  
...  
Keyword(s):  
Lead Optimization ◽  
Transport Studies

Role of dactinomycin in the improved survival of children with Wilms' tumor

JAMA ◽  
1966 ◽  
Vol 195 (12) ◽  
pp. 1005-1009 ◽  
Author(s):  
D. J. Fernbach
Keyword(s):  
Wilms Tumor

Role of the allergist in diagnosis and management of patients with uveitis

JAMA ◽  
1966 ◽  
Vol 195 (3) ◽  
pp. 167-172 ◽  
Author(s):  
T. E. Van Metre
Keyword(s):  
Diagnosis And Management

The power of norms to sway fused group members

2018 ◽  
Vol 41 ◽  
Author(s):  
Winnifred R. Louis ◽  
Craig McGarty ◽  
Emma F. Thomas ◽  
Catherine E. Amiot ◽  
Fathali M. Moghaddam
Keyword(s):  
Evolutionary Anthropology ◽  
Normative Systems ◽  
Violent Extremism ◽  
Identity Fusion ◽  
Group Members

AbstractWhitehouse adapts insights from evolutionary anthropology to interpret extreme self-sacrifice through the concept of identity fusion. The model neglects the role of normative systems in shaping behaviors, especially in relation to violent extremism. In peaceful groups, increasing fusion will actually decrease extremism. Groups collectively appraise threats and opportunities, actively debate action options, and rarely choose violence toward self or others.

Elaborating the role of reflection and individual differences in the study of folk-economic beliefs

2018 ◽  
Vol 41 ◽  
Author(s):  
Kevin Arceneaux
Keyword(s):  
Decision Making ◽  
Individual Differences ◽  
Cognitive Processes ◽  
Evolutionary History ◽  
Behavioral Responses ◽  
History Of ◽  
Economic Beliefs

AbstractIntuitions guide decision-making, and looking to the evolutionary history of humans illuminates why some behavioral responses are more intuitive than others. Yet a place remains for cognitive processes to second-guess intuitive responses – that is, to be reflective – and individual differences abound in automatic, intuitive processing as well.

The role of affect in feelings of obligation

2020 ◽  
Vol 43 ◽  
Author(s):  
Stefen Beeler-Duden ◽  
Meltem Yucel ◽  
Amrisha Vaish
Keyword(s):  
Positive Emotions ◽  
The Creation ◽  
Sense Of Obligation

Abstract Tomasello offers a compelling account of the emergence of humans’ sense of obligation. We suggest that more needs to be said about the role of affect in the creation of obligations. We also argue that positive emotions such as gratitude evolved to encourage individuals to fulfill cooperative obligations without the negative quality that Tomasello proposes is inherent in obligations.

Refining our understanding of the “elephant in the room”

2020 ◽  
Vol 43 ◽  
Author(s):  
Andrew Whiten
Keyword(s):  
Social Cognition ◽  
Cultural Evolution ◽  
Cognitive Abilities ◽  
Critical Factors ◽  
Technological Culture

Abstract The authors do the field of cultural evolution a service by exploring the role of non-social cognition in human cumulative technological culture, truly neglected in comparison with socio-cognitive abilities frequently assumed to be the primary drivers. Some specifics of their delineation of the critical factors are problematic, however. I highlight recent chimpanzee–human comparative findings that should help refine such analyses.

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