A structure-based drug discovery paradigm
Structure-based drug design is becoming an essential tool for faster and more cost-efficient
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …
Molecular docking: challenges, advances and its use in drug discovery perspective
S Saikia, M Bordoloi - Current drug targets, 2019 - ingentaconnect.com
Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …
macromolecular structures for scoring its complementary values at the binding sites. It is a …
Network pharmacology prediction and molecular docking-based strategy to discover the potential pharmacological mechanism of Huai Hua San against ulcerative …
J Liu, J Liu, X Tong, W Peng, S Wei, T Sun… - Drug Design …, 2021 - Taylor & Francis
Background Huai Hua San (HHS), a famous Traditional Chinese Medicine (TCM) formula,
has been widely applied in treating ulcerative colitis (UC). However, the interaction of …
has been widely applied in treating ulcerative colitis (UC). However, the interaction of …
Molecular docking and structure-based drug design strategies
Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …
methods, within a variety of drug discovery programs, to study complex biological and …
Combinatorial strategies in fluorescent probe development
The need for understanding essential recognition events in chemistry and biology has
directed considerable efforts toward the development of chemical probes. Fluorescent …
directed considerable efforts toward the development of chemical probes. Fluorescent …
Shifting from the single to the multitarget paradigm in drug discovery
JL Medina-Franco, MA Giulianotti, GS Welmaker… - Drug discovery today, 2013 - Elsevier
Increasing evidence that several drug compounds exert their effects through interactions
with multiple targets is boosting the development of research fields that challenge the data …
with multiple targets is boosting the development of research fields that challenge the data …
Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for …
Urinary tract infections (UTIs) are becoming more common, requiring extensive protection
from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past …
from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past …
Recognizing pitfalls in virtual screening: a critical review
The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …
means, by employing knowledge about the protein target (structure-based VS) or known …
Phytochemical profile, assessment of antimicrobial and antioxidant properties of essential oils of Artemisia herba-alba Asso., and Artemisia dracunculus L …
Artemisia herba alba and Artemisia dracunculus are widely used in folk medicine by many
ethnic groups to relieve and treat various ailments, including diabetes, cancer, and …
ethnic groups to relieve and treat various ailments, including diabetes, cancer, and …
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
M Voršilák, M Kolář, I Čmelo, D Svozil - Journal of cheminformatics, 2020 - Springer
Abstract SYBA (SYnthetic Bayesian Accessibility) is a fragment-based method for the rapid
classification of organic compounds as easy-(ES) or hard-to-synthesize (HS). It is based on …
classification of organic compounds as easy-(ES) or hard-to-synthesize (HS). It is based on …