Virtual screening strategies in drug discovery: a critical review
A Lavecchia, C Di Giovanni - Current medicinal chemistry, 2013 - ingentaconnect.com
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …
for medicinal chemistry. The number of methods and softwares which use the ligand and …
Efficient drug lead discovery and optimization
WL Jorgensen - Accounts of chemical research, 2009 - ACS Publications
During the 1980s, advances in the abilities to perform computer simulations of chemical and
biomolecular systems and to calculate free energy changes led to the expectation that such …
biomolecular systems and to calculate free energy changes led to the expectation that such …
Exploration of 1, 2, 3-triazole linked benzenesulfonamide derivatives as isoform selective inhibitors of human carbonic anhydrase
Abstract A novel series of 1, 2, 3-triazole benzenesulfonamide substituted 1, 3-
dioxoisoindolin-5-carboxylate (7a-l) inhibitors of human α-carbonic anhydrase (hCA) was …
dioxoisoindolin-5-carboxylate (7a-l) inhibitors of human α-carbonic anhydrase (hCA) was …
Discovery of novel benzenesulfonamides incorporating 1, 2, 3-triazole scaffold as carbonic anhydrase I, II, IX, and XII inhibitors
Sulfonamides are among the most promising potential inhibitors for carbonic anhydrases
(CAs), which are pharmaceutically relevant targets for treating several disease conditions …
(CAs), which are pharmaceutically relevant targets for treating several disease conditions …
Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions
In this study, a library of twelve beta-lactam-substituted benzenesulfonamides (5a–l) was
synthesized using the tail-approach method. The compounds were characterized using IR …
synthesized using the tail-approach method. The compounds were characterized using IR …
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif
The acetylcholinesterase and carbonic anhydrase inhibitors (AChEIs and h CAIs) remain
key therapeutic agents for many bioactivities such as anti-Alzheimer and antiobesity …
key therapeutic agents for many bioactivities such as anti-Alzheimer and antiobesity …
Hit identification and optimization in virtual screening: Practical recommendations based on a critical literature analysis: Miniperspective
A critical analysis of virtual screening results published between 2007 and 2011 was
performed. The activity of reported hit compounds from over 400 studies was compared to …
performed. The activity of reported hit compounds from over 400 studies was compared to …
The journey of HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) from lab to clinic
V Namasivayam, M Vanangamudi… - Journal of medicinal …, 2018 - ACS Publications
Human immunodeficiency virus (HIV) infection is now pandemic. Targeting HIV-1 reverse
transcriptase (HIV-1 RT) has been considered as one of the most successful targets for the …
transcriptase (HIV-1 RT) has been considered as one of the most successful targets for the …
Synthesis, biological evaluation, and in silico study of novel library sulfonates containing quinazolin‐4(3H)‐one derivatives as potential aldose reductase inhibitors
A series of novel sulfonates containing quinazolin‐4 (3 H)‐one ring derivatives was
designed to inhibit aldose reductase (ALR2, EC 1.1. 1.21). Novel quinazolinone derivatives …
designed to inhibit aldose reductase (ALR2, EC 1.1. 1.21). Novel quinazolinone derivatives …
Perspective on free-energy perturbation calculations for chemical equilibria
WL Jorgensen, LL Thomas - Journal of chemical theory and …, 2008 - ACS Publications
Background The calculation of free energy changes is fundamental for the thermodynamic
characterization of reaction pathways and chemical equilibria. The conventional …
characterization of reaction pathways and chemical equilibria. The conventional …