Abstract:<div>
<p>We combine state-of-the-art computational
crystal structure prediction (CSP) techniques with a wide range of experimental
crystallization methods to understand and explore crystal structure in
pharmaceuticals and minimize the risk of unanticipated late-appearing
polymorphs. Initially, we demonstrate
the power of CSP to rationalize the difficulty in obtaining polymorphs of the
well-known pharmaceutical isoniazid and show that CSP provides the structure of
the recently discovered, but unso… Show more
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