Novel Treatment of Conformational Flexibility Using Interval Analysis
Zsuzsanna Szabó, Miklós Vargyas, A. Peter Johnson · Journal of Chemical Information and Computer Sciences · 2000
A revolutionary new flexible conformational search technique is presented together with its application to geometrical docking. The algorithm is guaranteed to find all (even an infinite number of) solutions in a continuous manner. Examples are given using 2-(4'-amidinophenyl)pyruvate (APPA) docked to trypsin. Other potential applications are briefly discussed.