Membrane Pan-Assay INterference compoundS (PAINS) are a class of molecules that interact non-specifically with lipid bilayers and alter their physicochemical properties. An early identification {of these|of those} compounds avoids chasing false leads {and the|and also the|as well as the|along with the|plus the} needless waste of time and {resources|sources} in drug discovery campaigns. {In this|Within this} {work|function|perform|operate}, we optimized an in silico protocol {based|primarily based} on umbrella sampling (US)/MD simulations to discriminate {between|in between|among|amongst|involving} compounds with {different|various|distinct|diverse|unique|distinctive} membrane PAINS behavior. We showed that the {method|technique|approach|strategy|system|process} is {quite|fairly|really|very|rather|pretty} sensitive to membrane thickness fluctuations, which was mitigated by {changing|altering} the US-reference position {to the|towards the|for the} P-atoms {of the|from the|in the|on the|with the|of your} closest interacting monolayer. The computational efficiency was {improved|enhanced} {further|additional} by decreasing {the number of|the amount of} umbrellas and adjusting their strength and position in our US scheme. The ISDM-calculated membrane permeability coefficients confirmed that resveratrol and curcumin have distinct membrane PAINS {characteristics|traits|qualities} and indicate a misclassification of nothofagin {in a|inside a|within a} {previous|prior|earlier|preceding} {work|function|perform|operate}. {Overall|General|All round}, {we have|we’ve|we’ve got} presented {here|right here} a promising in silico protocol which {can be|may be|could be|might be|is often|is usually} adopted as a future reference {method|technique|approach|strategy|system|process} to {identify|determine|recognize} membrane PAINS. Formula of 248274-16-0 2-Chloro-5,7-difluorobenzo[d]thiazole Data Sheet PMID:24856309
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