The seventh blind test of crystal structure prediction: structure generation methods.

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.

Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry.

Suzuki cross-coupling reactions are considered a valuable tool for constructing carbon-carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter often represents a time-consuming and labour-intensive bottleneck. We demonstrate how machine learning methods trained on high-throughput experimentation (HTE) data can be leveraged to enable fast reaction condition selection for novel coupling partners.

Comparative Analysis of Chemical Descriptors by Machine Learning Reveals Atomistic Insights into Solute-Lipid Interactions.

This study explores the research area of drug solubility in lipid excipients, an area persistently complex despite recent advancements in understanding and predicting solubility based on molecular structure. To this end, this research investigated novel descriptor sets, employing machine learning techniques to understand the determinants governing interactions between solutes and medium-chain triglycerides (MCTs). Quantitative structure-property relationships (QSPR) were constructed on an extended solubility data set comprising 182 experimental values of structurally diverse drug molecules, including both development and marketed drugs to extract meaningful property relationships.

A Bayesian approach to NMR crystal structure determination.

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemical shifts and those of candidate structures. Chemical shifts for the candidate configurations have traditionally been computed by electronic-structure methods, and more recently predicted by machine learning.

Cost-effectiveness in transient hypocalcemia post-thyroidectomy.

Background: Three different strategies to manage transient hypocalcemia after total thyroidectomy were compared to evaluate cost-effectiveness. The reliability of total serum calcium (TSCa), ionized calcium (ICa), and intact parathyroid hormone (iPTH) were investigated to achieve this goal.

Methods: A multicenter, prospective randomized study was carried out with 169 patients.

Lateral cervical approach for open laryngeal surgery: Technical notes.

Background: Transoral minimally invasive techniques for laryngeal cancer have been proposed to preserve healthy tissues. The aim of this study was to describe a minimally invasive procedure for all laryngectomies with/without neck dissection using a lateral cervical approach.

Methods: A monolateral or bilateral neck incision at the level of the anterior border of the sterno-cleido-mastoid muscle is performed in accordance with the side of the neck dissection.

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials.

Machine learning of atomic-scale properties is revolutionizing molecular modeling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed, and reliability of machine learning potentials, however, depend strongly on the way atomic configurations are represented, i.e.

Mapping uncharted territory in ice from zeolite networks to ice structures.

Ice is one of the most extensively studied condensed matter systems. Yet, both experimentally and theoretically several new phases have been discovered over the last years. Here we report a large-scale density-functional-theory study of the configuration space of water ice.

Complications of orbital floor repair with silastic sheet: the skin fistula.

Treatment of orbital floor fracture is a subject of great interest in maxillofacial surgery. Many materials have been described for its reconstruction.In this article, the authors report a case of a patient who, 7 years from a previous orbital floor fracture and treatment with silastic sheet, presented herself to their clinic for the failure of the material used for its reconstruction and a skin fistula.

Management of clinically negative neck in maxillary carcinoma.

Maxillary cancers include neoplasms arising in both maxillary sinus and oral cavity (upper alveolar ridge, hard palate) according to the American Joint Committee on Cancer. Although it is universally accepted that the combination of surgery and radiotherapy seems to be the treatment of choice, there is no accordance about the treatment of clinically negative neck. We retrospectively analyzed 20 patients with maxillary sinus cancer and 37 with an upper alveolar ridge or hard palate cancer, evaluating the incidence of N-disease and the recurrence at local site.

Scapula free flap for complex maxillofacial reconstruction.

Introduction: Composite tissue defects of the mandible and maxilla, after resection of head and neck malignancies, osteoradionecrosis, malformations, or traumas, cause functional and aesthetic problems. Nowadays, microvascular free flaps represent the main choice for the reconstruction of these defects. Among the various flaps proposed, the scapula flap has favorable characteristics that make it suitable for bone, soft tissue, or combined defects.