scholarly journals In search of therapeutic candidates for HIV/AIDS: rational approaches, design strategies, structure–activity relationship and mechanistic insights

RSC Advances ◽  
2021 ◽  
Vol 11 (29) ◽  
pp. 17936-17964
Author(s):  
Dinesh Kumar ◽  
Pooja Sharma ◽  
Shabu ◽  
Ramandeep Kaur ◽  
Maloba M. M. Lobe ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Structure Activity ◽  
Aids Pandemic ◽  
Health And Development ◽  
Hiv Aids

The HIV/AIDS pandemic is a serious threat to the health and development of mankind, which has affected about 37.9 million people worldwide.

Rational Approaches, Design Strategies, Structure Activity Relationship and Mechanistic Insights for Esterase Inhibitors

2018 ◽  
Vol 18 (10) ◽  
pp. 837-894 ◽  
Author(s):  
Harbinder Singh ◽  
Jatinder Vir Singh ◽  
Navdeep Kaur ◽  
Mohit Sanduja ◽  
Gurpreet Singh ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Esterase Inhibitors ◽  
Structure Activity

scholarly journals DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology

2020 ◽  
Vol 34 (12) ◽  
pp. 1207-1218
Author(s):  
Dimitar Yonchev ◽  
Jürgen Bajorath
Keyword(s):  
Molecular Design ◽  
Structure Activity Relationship ◽  
Development Stage ◽  
Activity Relationship ◽  
Analog Design ◽  
Design Strategies ◽  
Structure Activity ◽  
Scientific Context ◽  
Analog Series ◽  
Relationship Progression

Abstract The compound optimization monitor (COMO) approach was originally developed as a diagnostic approach to aid in evaluating development stages of analog series and progress made during lead optimization. COMO uses virtual analog populations for the assessment of chemical saturation of analog series and has been further developed to bridge between optimization diagnostics and compound design. Herein, we discuss key methodological features of COMO in its scientific context and present a deep learning extension of COMO for generative molecular design, leading to the introduction of DeepCOMO. Applications on exemplary analog series are reported to illustrate the entire DeepCOMO repertoire, ranging from chemical saturation and structure–activity relationship progression diagnostics to the evaluation of different analog design strategies and prioritization of virtual candidates for optimization efforts, taking into account the development stage of individual analog series.

ChemInform Abstract: Design Strategies, Structure Activity Relationship and Mechanistic Insights for Purines as Kinase Inhibitors

ChemInform ◽  
2016 ◽  
Vol 47 (16) ◽  
Author(s):  
Sahil Sharma ◽  
Jagjeet Singh ◽  
Ritu Ojha ◽  
Harbinder Singh ◽  
Manpreet Kaur ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Structure Activity

scholarly journals Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids

2019 ◽  
Vol 27 (16) ◽  
pp. 3477-3510 ◽  
Author(s):  
Harbinder Singh ◽  
Jatinder Vir Singh ◽  
Kavita Bhagat ◽  
Harmandeep Kaur Gulati ◽  
Mohit Sanduja ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Structure Activity

ChemInform Abstract: Rational Approaches, Design Strategies, Structure Activity Relationship and Mechanistic Insights for Anticancer Hybrids

ChemInform ◽  
2014 ◽  
Vol 45 (23) ◽  
pp. no-no
Author(s):  
Kunal Nepali ◽  
Sahil Sharma ◽  
Manmohan Sharma ◽  
P. M. S. Bedi ◽  
K. L. Dhar
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Structure Activity

Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors

2016 ◽  
Vol 112 ◽  
pp. 298-346 ◽  
Author(s):  
Sahil Sharma ◽  
Jagjeet Singh ◽  
Ritu Ojha ◽  
Harbinder Singh ◽  
Manpreet Kaur ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Design Strategies ◽  
Structure Activity

Structure-activity relationship of (-) mammea A/BB derivatives against Leishmania amazonensis

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
MA Brenzan ◽  
CV Nakamura ◽  
BPD Filho ◽  
T Ueda-Nakamura ◽  
MCM Young ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Leishmania Amazonensis ◽  
Activity Relationship ◽  
Structure Activity ◽  
Relationship Of
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