Insights from incorporating quantum computing into drug design workflows.

MOTIVATION: While many quantum computing (QC) methods promise theoretical advantages over classical counterparts, quantum hardware remains limited. Exploiting near-term QC in computer-aided drug design (CADD) thus requires judicious partitioning between classical and quantum calculations. RESULTS: We present HypaCADD, a hybrid classical-quantum workflow for finding ligands binding to proteins, while accounting for genetic mutations. We explicitly identify modules of our drug-design workflow currently amenable to replacement by QC: non-intuitively, we identify the mutation-impact predictor as the best candidate. HypaCADD thus combines classical docking and molecular dynamics with quantum machine learning (QML) to infer the impact of mutations. We present a case study with the coronavirus (SARS-CoV-2) protease and associated mutants. We map a classical machine-learning module onto QC, using a neural network constructed from qubit-rotation gates. We have implemented this in simulation and on two commercial quantum computers. We find that the QML models can perform on par with, if not better than, classical baselines. In summary, HypaCADD offers a successful strategy for leveraging QC for CADD. AVAILABILITY AND IMPLEMENTATION: Jupyter Notebooks with Python code are freely available for academic use on GitHub: https://www.github.com/hypahub/hypacadd_notebook. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Circumvertical mastectomy incision: refinement in the surgical scar of implant-based breast reconstruction.

Different surgical incisions have been proposed for skin-sparing mastectomy in an attempt to better disguise the remaining scar. These techniques are more hidden than the Stewart incision but can still leave scars in visible places and can restrict the natural shape of the upper pole. They can also add complexity and time to the mastectomy, requiring extensive retraction that could damage the salvaged skin flaps to perform an adequate mastectomy. We present a circumvertical mastectomy incision technique, which limits the mastectomy scar to the inferior pole, provides natural lateral contour, superior pole fullness, and contributes to a more youthful breast projection. Between November 2011 and November 2012, 51 women underwent circumvertical AlloDerm/tissue expansion reconstruction at our institution by a single surgeon. The reconstruction was bilateral in 30 patients and unilateral in 21 patients for a total of 81 breasts. Of the 81 reconstructed breasts, 5 patients went on to require a latissimus dorsi flap for definitive reconstruction and 3 failed breast reconstruction for a completion rate of 96%. The goal of creating breast reconstruction results comparable to those of cosmetic breast surgery is becoming a reality. Circumvertical incision is a technique that can prevent visible upper hemispheric breast scarring, limit upper pole constriction by scar placement, and preserves or restores breast projection. Following the principles of aesthetic breast surgery and repositioning the mastectomy scar, one can reconstruct a breast with a more disguised scar, which can be hidden from the patient's downward gaze.