Runduo Liu
YOU?
Author Swipe
View article: 3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery
3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery Open
Structural optimization of lead compounds is a crucial step in drug discovery. One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption, distribution, metabolism,…
View article: Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket Open
Phosphodiesterase-5 (PDE5) is a potent therapeutic target for the treatment of male erectile dysfunction and pulmonary arterial hypertension with several drugs available on the market. However, most of the reported PDE5 inhibitors lack spe…
View article: Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound
Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound Open
Delta opioid receptor (δOR) plays a pivotal role in modulating human sensation and emotion. It is an attractive target for drug discovery since, unlike Mu opioid receptor, it is associated with low risk of drug dependence. Despite its pote…
View article: Discovery of highly potent phosphodiesterase-1 inhibitors by a combined-structure free energy perturbation approach
Discovery of highly potent phosphodiesterase-1 inhibitors by a combined-structure free energy perturbation approach Open
Accurate receptor/ligand binding free energy calculations can greatly accelerate drug discovery by identifying highly potent ligands. By simulating the change from one compound structure to another, the relative binding free energy (RBFE) …
View article: Identification of Novel Quinolin-2(1<i>H</i>)-ones as Phosphodiesterase 1 Inhibitors for the Treatment of Inflammatory Bowel Disease
Identification of Novel Quinolin-2(1<i>H</i>)-ones as Phosphodiesterase 1 Inhibitors for the Treatment of Inflammatory Bowel Disease Open
Phosphodiesterase 1 (PDE1) is a subfamily of PDE super enzyme families that can hydrolyze cyclic adenosine monophosphate and cyclic guanosine monophosphate simultaneously. Currently, the number of PDE1 inhibitors is relatively few, signifi…
View article: Characterization of magnetorheological fluids based on capillary magneto-rheometer
Characterization of magnetorheological fluids based on capillary magneto-rheometer Open
Magnetorheological fluids (MRFs) are a class of smart magnetic controlled materials whose rheological properties can be controlled by a magnetic field. These materials have advantages of short response time, high dynamic range and low ener…
View article: Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19
Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19 Open
As a theoretically rigorous and accurate method, FEP-ABFE (Free Energy Perturbation-Absolute Binding Free Energy) calculations showed great potential in drug discovery, but its practical application was difficult due to high computational …
View article: Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects
Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects Open
Our previous research demonstrated that phosphodiesterase-1 (PDE1) could work as a potential target against idiopathic pulmonary fibrosis. Nimodipine, a calcium antagonist commonly used to improve hypertension, was reported to have inhibit…
View article: Discovery of Dipyridamole Analogues with Enhanced Metabolic Stability for the Treatment of Idiopathic Pulmonary Fibrosis
Discovery of Dipyridamole Analogues with Enhanced Metabolic Stability for the Treatment of Idiopathic Pulmonary Fibrosis Open
Dipyridamole, apart from its well-known antiplatelet and phosphodiesterase inhibitory activities, is a promising old drug for the treatment of pulmonary fibrosis. However, dipyridamole shows poor pharmacokinetic properties with a half-life…
View article: Reply to Behnam and Klein: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main protease
Reply to Behnam and Klein: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main protease Open
STEM PhDs increasingly contribute to commercial science, such as patenting. We analyze faculty's role in training STEM PhD students as new inventors on patents at leading research universities, emphasizing the drivers of gender differences…
View article: Reply to Ma and Wang: Reliability of various in vitro activity assays on SARS-CoV-2 main protease inhibitors
Reply to Ma and Wang: Reliability of various in vitro activity assays on SARS-CoV-2 main protease inhibitors Open
Emotions coordinate our behavior and physiological states during survival-salient events and pleasurable interactions. Even though we are often consciously aware of our current emotional state, such as anger or happiness, the mechanisms gi…
View article: Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs Open
Significance Drug repurposing effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of existing drugs, followed by experimental validation, but the actual hit rate is generally rather low with tra…
View article: Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs Open
Coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for COVID-19. It is highly desirable to identify pot…