PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations.

The presented "PubChemQC B3LYP/6-31G*//PM6" data set is composed of the electronic properties of 85,938,443 molecules, encompassing a broad spectrum of molecules from essential compounds to biomolecules with a molecular weight up to 1000. These molecules account for 94.0% of the original PubChem Compound catalog as of August 29, 2016. The electronic properties, including orbitals, orbital energies, total energies, dipole moments, and other pertinent properties, were computed by using the B3LYP/6-31G* and PM6 methods. The data set, available in three formats, namely, GAMESS quantum chemistry program files, selected JSON output files, and a PostgreSQL database, provides researchers with the ability to query molecular properties. It is further subdivided into five subdata sets for more specific data. The first two subsets encompass molecules with carbon, hydrogen, oxygen, and nitrogen with molecular weights under 300 and 500, respectively. The third and fourth subsets incorporate molecules with carbon, hydrogen, nitrogen, oxygen, phosphorus, sulfur, fluorine, and chlorine, with molecular weights under 300 and 500, respectively. The fifth subset comprises molecules with carbon, hydrogen, nitrogen, oxygen, phosphorus, sulfur, fluorine, chlorine, sodium, potassium, magnesium, and calcium, with a molecular weight of under 500. The coefficients of determination for the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap range from 0.892 (for CHON500) to 0.803 (for the whole data set). These comprehensive results pave the way for applications in drug discovery and materials science, among others. The data sets can be accessed under the Creative Commons Attribution 4.0 International license at the following web address: https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.

[A Case of Locally Advanced Sigmoid Colon Cancer Occupying the Pelvis with Successful Total Posterior Pelvic Exenteration after Triplet Chemotherapy].

We report a case of locally advanced colon cancer that directly invaded the rectum wall and uterus resulting in huge mass in the whole pelvis that we could successfully made complete radical resection of the whole tumor without exposing the tumor to the surgical margin after the triplet chemotherapy. The patient was a 57-year-old woman complaining of anus pain, melena, fever, and weight loss. Although swelling of the regional lymph node was observed, no distant metastasis was found resulting in clinical diagnosis of Stage Ⅲb. However, oncologically safe complete resection seemed difficult; thus, chemotherapy( 3 courses of FOLFOX followed by 3 courses of FOLFOXIRI plus bevacizumab)was administered. As a result, significant tumor reduction was observed; therefore, the tumor was completely resected with posterior pelvic exenteration. Final staging was ypT4bypN0M0(ypStage Ⅱ). Eight courses of CapeOX was administered as adjuvant chemotherapy.

[Successful ventilator weaning by trastuzumab in a HER2-positive breast cancer patient with multiple lung metastases].

We report a case of breast cancer with severe respiratory dysfunction due to multiple lung metastases, which was recovered by treatment with weekly trastuzumab administration. A 47-year-old woman with breast cancer had received a folk remedy from a general practitioner for 4 years. However, she was delivered to a hospital because of severe dyspnea, and intubation was found to be needed and performed. She was diagnosed with left breast cancer with skin and pleural wall invasion, and multiple lung metastases. Pathological examination showed invasive ductal carcinoma which was ER-postive, PgR-negative, and HER2-postive. After transfer to our hospital, treatment with trastuzumab(4mg/kg/weekly for the first course, and 2 mg/kg/weekly thereafter)was administered. Respiratory function improved gradually, and ventilator weaning was successful at 53 days after trastuzumab administration. CT examination also showed a remarkable reduction of lung and lymph node metastases and pleural effusion. She was discharged from our hospital 80 days after treatment, and her treatment with trastuzumab and capecitabine has been ongoing at an outpatient clinic.