Building attention and edge message passing neural networks for bioactivity and physical-chemical property prediction.

Neural Message Passing for graphs is a promising and relatively recent approach for applying Machine Learning to networked data. As molecules can be described intrinsically as a molecular graph, it makes sense to apply these techniques to improve molecular property prediction in the field of cheminformatics. We introduce Attention and Edge Memory schemes to the existing message passing neural network framework, and benchmark our approaches against eight different physical-chemical and bioactivity datasets from the literature. We remove the need to introduce a priori knowledge of the task and chemical descriptor calculation by using only fundamental graph-derived properties. Our results consistently perform on-par with other state-of-the-art machine learning approaches, and set a new standard on sparse multi-task virtual screening targets. We also investigate model performance as a function of dataset preprocessing, and make some suggestions regarding hyperparameter selection.

Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.

Phenotypic screening is in a renaissance phase and is expected by many academic and industry leaders to accelerate the discovery of new drugs for new biology. Given that phenotypic screening is per definition target agnostic, the emphasis of in silico and in vitro follow-up work is on the exploration of possible molecular mechanisms and efficacy targets underlying the biological processes interrogated by the phenotypic screening experiments. Herein, we present six exemplar computational protocols for the interpretation of cellular phenotypic screens based on the integration of compound, target, pathway, and disease data established by the IMI Open PHACTS project. The protocols annotate phenotypic hit lists and allow follow-up experiments and mechanistic conclusions. The annotations included are from ChEMBL, ChEBI, GO, WikiPathways and DisGeNET. Also provided are protocols which select from the IUPHAR/BPS Guide to PHARMACOLOGY interaction file selective compounds to probe potential targets and a correlation robot which systematically aims to identify an overlap of active compounds in both the phenotypic as well as any kinase assay. The protocols are applied to a phenotypic pre-lamin A/C splicing assay selected from the ChEMBL database to illustrate the process. The computational protocols make use of the Open PHACTS API and data and are built within the Pipeline Pilot and KNIME workflow tools.

Trigger fingers in children.

Twelve children with triggering of 17 digits other than the thumb were seen in our department during an 8-year period. There were 8 children with single-finger involvement; the remaining patients had more than 1 triggering finger. Seven fingers in 5 children were not treated surgically; 1 of these patients had residual triggering in all 3 involved fingers. Ten fingers in 7 children were treated surgically. In contrast to the operative findings in children with triggering thumbs, no nodules were found in these cases. The surgical procedure necessary to relieve the triggering was often more extensive than an incision of the A-1 pulley alone and required separation of the inserting slips of the flexor digitorum superficialis tendon and release of the proximal A-2 pulley.

Ultrasound characteristics of five common soft-tissue tumours in the hand and forearm.

PURPOSE: This retrospective investigation reviewed the ultrasound images of 96 benign soft-tissue tumours of the hand and forearm. The aim of the investigation was to determine whether there was any correlation between the ultrasound picture and the histopathological diagnosis. MATERIAL AND METHODS: Five common types of benign tumour in the hand and forearm were studied: localized villonodular synovites, haemangiomas, lipomas, nerve tumours, and glomus tumours. Only tumours that had been operated on and sent for histopathological examination were investigated. RESULTS AND CONCLUSION: The study found 5 key ultrasound characteristics that were important for differentiating the tumours: existence or not of vessels, existence or not of a capsule, echogenicity, echo structure, and pattern of growth. Taking these traits into consideration should make it easier for the examiner to make the right diagnosis with a reasonable degree of accuracy.

Osteoid osteomas of the hand. Report of three cases and review of the literature.

Osteoid osteoma is infrequently localized to the hand. Initially the lesion causes unspecific symptoms, and the radiographic changes are discrete. Three cases were seen during a period of 5 years. Bone scintigraphy was a useful diagnostic tool, and CT facilitated the identification of the nidus. One of the lesions was a double nidus osteoid osteoma of the scaphoid bone. Only 12 instances of multifocal osteoid osteomas have been reported, none of which was localized to the carpal bones.

Ultrasonography for the diagnosis of soft tissue conditions in the hand.

Six months' experience of ultrasonographic diagnosis of the hand has proved it to be a valuable method for diagnosis of ganglions, tendon ruptures, synovitis, tumours, and the presence of foreign bodies. We are exploring ways of increasing its scope, in the light of the technical innovations that are being made.

Arthrodesis of the first carpometacarpal joint. 33 cases of arthrosis.

Thirty-three arthrodeses were performed for arthrosis of the first carpometacarpal joint in 29 patients. The patients were reexamined 5 (2-10) years after the operation. Twenty arthrodeses were clinically satisfactory, although two had failed to unite. Analysis of this group showed that a painless stiff carpometacarpal joint causes some functional impairment, considered negligible by most patients. The remaining 13 cases were unsatisfactory due to pain caused by arthrosis in the peritrapezoidal joints (7 cases), nonunion (4), radial nerve neuroma (1), and unknown reason (1).

Perichondrial arthroplasty using fibrin glue and early mobilization. An experimental study.

An experimental study was performed in rabbits to find out whether fibrin glue, used to simplify the procedure for graft fixation in perichondrial arthroplasty, would also allow earlier mobilization of the grafted joint, thereby reducing the risk for postoperative stiffness of the joint. The results indicate the possibility of reducing the time used for postoperative fixation from three weeks originally to one week, and still achieve the same results regarding graft healing and cartilage regeneration. Immediate post-operative mobilization caused loosening of the graft and endangered the results.

Closed dislocation of the scaphoid. A case report and review of the literature.

A case of traumatic dislocation of the scaphoid bone treated by open reduction is reported. The bone remained vital, being nourished by a slender connection to the surrounding tissue. Experience from the few cases reported in the literature shows that closed reduction is often successful. If surgery is necessary it seems that it should be limited to simple reduction of the dislocation and that there is no need for primary arthrodesis or arthroplasty. Stable fixation is necessary to avoid re-dislocation and later wrist instability.

The effect of regional intravenous guanethidine block in acute frostbite. Case report.

In the present report of a cold injury both feet showed symmetrical lesions. One foot was treated with medical sympathectomy by repeated regional intravenous guanethidine blocks, while the other foot served as control. No difference between the feet was observed with regard to pain, demarcating, healing or eventual loss of tissue.

Effects of regional intravenous guanethidine block in posttraumatic cold intolerance in hand amputees.

In twenty-four patients with intolerance to cold after partial or complete finger amputations, lower skin temperature together with cold and vibration allodynia (allodynia = pain due to a non-noxious stimulus to neural skin) were found in the cold intolerant area compared with the corresponding area in the uninjured hand. When treated with regional intravenous guanethidine block nine patients became free from symptoms for up to twelve weeks, which is longer than would be expected from the duration of the known pharmacological effects of guanethidine. The patients had several features in common with reflex sympathetic dystrophies, and we suggest that neurogenic rather than vascular disturbances are mainly involved in the post-traumatic cold intolerance syndrome.

Corrective osteotomy of malunited fractures of the distal end of the radius.

Thirty-nine patients with painful impaired forearm rotation and reduced grip strength after malunited fracture of the distal radius were treated with corrective osteotomy of the distal radius, bone grafting and internal fixation and followed for an average of 1.5 years. All patients stated that they were improved by the procedure. At follow-up 36 patients were graded as excellent or good, implying no pain, moderate limitation of motion and grip strength not less than 70% of the uninjured hand. Two patients were graded as fair and one as poor. It is concluded that surgical correction of the deformity is a good procedure when treating disabilities in the distal radio ulnar joint following malunited fractures of the distal end of the radius.

Skiing injuries in children and adults: a comparative study from an 8-year period.

The investigation is a retrospective analysis of 2756 skiing injuries from two centers in a Swedish skiing area during the years 1972 to, and including, 1979. The relative frequency of lower extremity injuries successively diminished, while a corresponding increase of upper extremity injuries was found. The relative frequency of ankle and foot injuries declined, while the frequency of knee injuries did not change, knee injuries still being the most common skiing injury. The relative frequency of fractures of the lower leg showed a statistically significant decrease, but, in children, constituted 16% of all injuries at the end of the investigation period. Further studies, with special regard to the children's prerequisites, seem to be necessary to define the desired characteristics of an optimally functioning safety binding for children.

Nerve repair using a polyglactin tube and nerve graft: an experimental study in the rabbit.

Defects in a sectioned tibial nerve were bridged by a new method using a polyglactin mesh-tube and compared with conventional nerve grafting in the rabbit. The capability of healing was evaluated by morphometrical observations and repeated EMG-recordings. Only minor differences between the two different techniques were observed and the possible advantage of the polyglactin method is discussed.