Tyler Day

TL;DR: It is shown that database enrichment is improved with proper preparation and that neglecting certain steps of the preparation process produces a systematic degradation in enrichments, which can be large for some targets.

TL;DR: The overall results are the best reported to date, and the combination of an accurate all‐atom energy function, efficient methods for loop buildup and side‐chain optimization, and, especially for the longer loops, the hierarchical refinement protocol is attributed.

TL;DR: A novel protein-ligand docking method that accurately accounts for both ligand and receptor flexibility by iteratively combining rigid receptor docking (Glide) with protein structure prediction (Prime) techniques is presented.

TL;DR: A homology model of the homo-tetrameric pore domain of HERG is created using the crystal structure of the bacterial potassium channel, KvAP, as a template and key aromatic groups of the blockers are predicted to form multiple simultaneous ring stacking and hydrophobic interactions among the eight aromatic residues lining the pore.

TL;DR: This paper presents the development and validation of a novel approach for docking and scoring covalent inhibitors, which consists of conventional noncovalent docking, heuristic formation of the covalents attachment point, and structural refinement of the protein-ligand complex.