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This presentation will have 2 major parts. In the very first part, David will introduce our major...
Design, selection and in vitro evaluation of potential, small-molecule complement C1s inhibitors
The complement system (CS) is a key component of innate immunity, which is involved in several...
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS
In nontarget screening, structure elucidation of small molecules from high resolution mass...
Synthesis of Benzannulated Medium-ring Lactams via a Tandem Oxidative Dearomatization-Ring Expansion Reaction
Medium-ring natural products exhibit diverse biological activities but such scaffolds are...
Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b] thiadiazines, a new class of STAT3 pathway inhibitors
Structure-activity relationship studies of a 1,2,4-triazolo-[3,4-b]thiadiazine scaffold, identified...
QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays
The ability to determine which environmental chemicals pose the greatest potential threats to human...
Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold
In nature, specific antibodies can be generated as a result of an adaptive selection and expansion...
Structural insights into serotonin receptor ligands polypharmacology
Identifying desired interactions with a target receptor is often the first step when designing new...
Inhibition of Androgen Receptor Function and Level in Castration-Resistant Prostate Cancer Cells by 2-[(isoxazol-4-ylmethyl)thio]- 1-(4-phenylpiperazin-1-yl)ethanone
The androgen receptor (AR) plays a critical role in the development of castration-resistant...
Revealing dye and dye-drug aggregation into nano-entities using NMR
It is becoming increasingly apparent that small molecules can self-assemble into a wide-range of...
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
In this work, we present a new method for predicting complex physical-chemical properties of...
Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map
Progress in olfaction is currently hampered by incomplete knowledge about chemical receptive ranges...