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Understanding the impact of binding free energy and kinetics calculations in modern drug discovery
Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …
processes and mechanisms. A new era for the use of computer simulations in predicting …
Fragment-to-lead medicinal chemistry publications in 2021
L Walsh, DA Erlanson, IJP de Esch… - Journal of medicinal …, 2023 - ACS Publications
This Perspective is the seventh in an annual series that summarizes successful Fragment-to-
Lead (F2L) case studies published in a given year. A tabulated summary of relevant articles …
Lead (F2L) case studies published in a given year. A tabulated summary of relevant articles …
Brief report: Gender identity differences in autistic adults: Associations with perceptual and socio-cognitive profiles
Prior research has shown an elevation in autism traits and diagnoses in individuals seen for
gender related consultation and in participants self-identifying as transgender. To …
gender related consultation and in participants self-identifying as transgender. To …
Evaluating the use of absolute binding free energy in the fragment optimisation process
Key to the fragment optimisation process within drug design is the need to accurately
capture the changes in affinity that are associated with a given set of chemical modifications …
capture the changes in affinity that are associated with a given set of chemical modifications …
Alchemical free energy calculations on membrane-associated proteins
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …
targets. The advances in membrane protein structural biology have revealed drug and lipid …
Design of Drug Efficacy Guided by Free Energy Simulations of the β2‐Adrenoceptor
G‐protein‐coupled receptors (GPCRs) play important roles in physiological processes and
are modulated by drugs that either activate or block signaling. Rational design of the …
are modulated by drugs that either activate or block signaling. Rational design of the …
Hit-to-Lead Optimization of Heterocyclic Carbonyloxycarboximidamides as Selective Antagonists at Human Adenosine A3 Receptor
Antagonism of the human adenosine A3 receptor (hA3R) has potential therapeutic
application. Alchemical relative binding free energy calculations of K18 and K32 suggested …
application. Alchemical relative binding free energy calculations of K18 and K32 suggested …
Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure− Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy …
Drugs targeting adenosine receptors (AR) can provide treatment for diseases. We report the
identification of 7-(phenylamino)-pyrazolo [3, 4-c] pyridines L2–L10, A15, and A17 as low …
identification of 7-(phenylamino)-pyrazolo [3, 4-c] pyridines L2–L10, A15, and A17 as low …
Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved …
A structure-based drug design pipeline that considers both thermodynamic and kinetic
binding data of ligands against a receptor will enable the computational design of improved …
binding data of ligands against a receptor will enable the computational design of improved …
Recent advances in structure, function, and pharmacology of class A lipid GPCRs: opportunities and challenges for drug discovery
Great progress has been made over the past decade in understanding the structural,
functional, and pharmacological diversity of lipid GPCRs. From the first determination of the …
functional, and pharmacological diversity of lipid GPCRs. From the first determination of the …