{Despite|Regardless of|In spite of} {growing|expanding|developing|increasing} interest and {success|achievement|good results|accomplishment|results} in automated in-silico molecular {design|style|design and style}, doubts {remain|stay} {regarding|concerning|relating to|with regards to} the {ability|capability|capacity|potential} of goal-directed generation algorithms to {perform|carry out|execute} unbiased exploration of novel chemical spaces. A {specific|particular|certain|distinct|precise} phenomenon has {recently|lately|not too long ago} been highlighted: goal-directed generation guided with machine {learning|studying|understanding|finding out|mastering} models {produce|create|generate|make} molecules with {high|higher} scores {according to|based on|in accordance with|in line with|as outlined by} the optimization model, but low scores {according to|based on|in accordance with|in line with|as outlined by} {control|manage|handle} models, even when {trained|educated} {on the|around the} {same|exact same|identical|very same|similar} {data|information} distribution {and the|and also the|as well as the|along with the|plus the} {same|exact same|identical|very same|similar} target. {In this|Within this} {work|function|perform|operate}, we show that this worrisome behavior {is actually|is really} {due to|because of|as a result of|on account of|resulting from|as a consequence of} {issues|problems|concerns|troubles|difficulties|challenges} {with the|using the|with all the|together with the} predictive models and not the goal-directed generation algorithms. We show that with {appropriate|suitable|proper|acceptable} predictive models, this {issue|problem|concern|situation|challenge} {can be|may be|could be|might be|is often|is usually} resolved, and molecules generated have {high|higher} scores {according to|based on|in accordance with|in line with|as outlined by} {both|each} the optimization {and the|and also the|as well as the|along with the|plus the} {control|manage|handle} models. 5-Chloro-3-methylisoindolin-1-one Formula 2-Bromo-3,4-difluorobenzonitrile Formula PMID:25016614
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