More than just a handful of utilities for minor structural corrections, the Protein Preparation Wizard is a robust solution for ensuring a reasonable starting point at the outset of structure-based drug design projects, making it an attractive tool of choice for any chemist whose work relies upon accurate protein models. Throughout the preparation workflow, a user can choose whether or not to apply any given operation, and because intermediate structures are all organized in the project table, it becomes trivial to share any result with a colleague or use outside applications when a specialized approach may be called for. The Protein Preparation Wizard aggregates, automates, and integrates the most frequently used tools and techniques in structure preparation, without shoehorning the researcher into a single inflexible process. Unfortunately, even when working with a high-resolution x-ray crystallographic structure, researchers can spend considerable time and effort correcting common problems such as missing hydrogen atoms, incomplete side chains and loops, ambiguous protonation states, and flipped residues. Schrödinger’s Protein Preparation Wizard is designed to help researchers ensure structural correctness at the outset of a project, equipping them with a high-confidence structure ideal for use with a wide variety of modeling applications.Įxperienced modelers know that accurate starting structures are a prerequisite for successful computational drug design. Left untreated, common problems with experimentally-derived structures can lead to wasted time and resources. Successful structure-based modeling projects demand not only accurate software, but accurate starting structures as well.

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