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[HTML][HTML] Computational methods in drug discovery
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …
Role of computer-aided drug design in modern drug discovery
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …
efficient identification and optimization of lead compounds. Chemical biology is mostly …
Predicting drug metabolism: experiment and/or computation?
Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …
properties that differ substantially from those of the parent drug, and consequently has …
Rigorous free energy simulations in virtual screening
Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …
hits: when applied successfully, it can be much faster and cheaper than experimental high …
Emerging computational methods for the rational discovery of allosteric drugs
Allosteric drug development holds promise for delivering medicines that are more selective
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …
Using molecular docking and molecular dynamics to investigate protein-ligand interactions
Molecular docking and molecular dynamics (MD) are powerful tools used to investigate
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators
The cavity-creating p53 cancer mutation Y220C is an ideal paradigm for develo** small-
molecule drugs based on protein stabilization. Here, we have systematically analyzed the …
molecule drugs based on protein stabilization. Here, we have systematically analyzed the …
Rational drug design targeting intrinsically disordered proteins
Intrinsically disordered proteins (IDPs) are proteins that perform important biological
functions without well‐defined structures under physiological conditions. IDPs can form …
functions without well‐defined structures under physiological conditions. IDPs can form …
Exploring the role of receptor flexibility in structure-based drug discovery
The proper understanding of biomolecular recognition mechanisms that take place in a drug
target is of paramount importance to improve the efficiency of drug discovery and …
target is of paramount importance to improve the efficiency of drug discovery and …