Discrimination of approved drugs from experimental drugs by learning methods

<p>Abstract</p> <p>Background</p> <p>To assess whether a compound is druglike or not as early as possible is always critical in drug discovery process. There have been many efforts made to create sets of 'rules' or 'filters' which, it is hoped, will help chemists to identify 'drug-like' molecules from 'non-drug' molecules. However, among the chemical space of the druglike molecules, the minority will be approved drugs. Classifying approved drugs from experimental drugs may be more helpful to obtain future approved drugs. Therefore, discrimination of approved drugs from experimental ones has been done in this paper by analyzing the compounds in terms of existing drugs features and machine learning methods.</p> <p>Results</p> <p>Four methodologies were compared by their performance to classify approved drugs from experimental ones. The best results were obtained by SVM, in which the accuracy is 0.7911, the sensitivity is 0.5929, and the specificity is 0.8743. Based on the results, consensus model was developed to effectively discriminate drugs, which further pushed the correct classification rate up to 0.8517, sensitivity up to 0.7242, specificity up to 0.9352. The applications on the Traditional Chinese Medicine Ingredients Database (TCM-ID) tested the methods. Therefore this model has been proven to be a potent tool for identifying drug molecules.</p> <p>Conclusion</p> <p>The studies would have potential applications in the research of combinatorial library design and virtual high throughput screening for drug discovery.</p

Color-NeuS: Reconstructing Neural Implicit Surfaces with Color

The reconstruction of object surfaces from multi-view images or monocular video is a fundamental issue in computer vision. However, much of the recent research concentrates on reconstructing geometry through implicit or explicit methods. In this paper, we shift our focus towards reconstructing mesh in conjunction with color. We remove the view-dependent color from neural volume rendering while retaining volume rendering performance through a relighting network. Mesh is extracted from the signed distance function (SDF) network for the surface, and color for each surface vertex is drawn from the global color network. To evaluate our approach, we conceived a in hand object scanning task featuring numerous occlusions and dramatic shifts in lighting conditions. We've gathered several videos for this task, and the results surpass those of any existing methods capable of reconstructing mesh alongside color. Additionally, our method's performance was assessed using public datasets, including DTU, BlendedMVS, and OmniObject3D. The results indicated that our method performs well across all these datasets. Project page: https://colmar-zlicheng.github.io/color_neus

Photocatalytic Degradation of Dimethoate in Bok Choy Using Cerium-Doped Nano Titanium Dioxide

Dimethoate, a systemic insecticide, has been used extensively in vegetable production. Insecticide residues in treated vegetables, however, pose a potential risk to consumers. Photocatalytic degradation is a new alternative to managing pesticide residues. In this study, the degradation of dimethoate in Bok choy was investigated under the field conditions using cerium-doped nano titanium dioxide (TiO2/Ce) hydrosol as a photocatalyst. The results show that TiO2/Ce hydrosol can accelerate the degradation of dimethoate in Bok choy. Specifically, the application of TiO2/Ce hydrosol significantly increased the reactive oxygen species (ROS) contents in the treated Bok choy, which speeds up the degradation of dimethoate. Ultra-performance liquid chromatography coupled with mass spectrometry (UPLC-MS) analysis detected three major degradation products, including omethoate, O,O,S-trimethyl thiophosphorothioate, and 1,2-Bis (acetyl-N-methyl-) methane disulfide. Two potential photodegradation pathways have been proposed based on the intermediate products. To understand the relationship between photodegradation and the molecular structure of target insecticides, we investigated the bond length, Mulliken atomic charge and frontier electron density of dimethoate using ab initio quantum analysis. These results suggest the P = S, P-S and S-C of dimethoate are the initiation sites for the photocatalytic reaction in Bok choy, which is consistent with our empirical data

The altering cellular components and function in tumor microenvironment during remissive and relapsed stages of anti-CD19 CAR T-cell treated lymphoma mice

Anti-CD19 chimeric antigen receptor (CAR) T cells represent a highly promising strategy for B-cell malignancies. Despite the inspiring initial achievement, remission in a notable fraction of subjects is short-lived, and relapse remains a major challenge. Tumor microenvironment (TME) was proved to be aroused by CAR T cells; however, little is known about the dynamic characteristics of cellular components in TME especially during the different phases of disease after anti-CD19 CAR T-cell treatment. We took advantage of an immunocompetent model receiving syngeneic A20 lymphoma cells to dissect the changes in TME with or without CAR T-cell injection. We found that anti-CD19 CAR T-cell treatment attenuated the symptoms of lymphoma and significantly prolonged mice survival through eradicating systemic CD19+ cells. Increased myeloid subsets, including CD11c+ DCs and F4/80+ macrophages with higher MHC II and CD80 expression in bone marrow, spleen, and liver, were detected when mice reached remission after anti-CD19 CAR T treatment. Compared to mice without anti-CD19 CAR T administration, intrinsic T cells were triggered to produce more IFN-γ and TNF-α. However, some lymphoma mice relapsed by day 42 after therapy, which coincided with CAR T-cell recession, decreased myeloid cell activation and increased Treg cells. Elevated intrinsic T cells with high PD-1 and TIGIT exhaust signatures and attenuated cytotoxicity in TME were associated with the late-stage relapse of CAR T-cell treatment. In summary, the cellular compositions of TME as allies of CAR T cells may contribute to the anti-tumor efficacy at the initial stage, whereas anti-CD19 CAR T-cell disappearance and host response immunosuppression may work together to cause lymphoma relapse after an initial, near-complete elimination phase

CHORD: Category-level Hand-held Object Reconstruction via Shape Deformation

In daily life, humans utilize hands to manipulate objects. Modeling the shape of objects that are manipulated by the hand is essential for AI to comprehend daily tasks and to learn manipulation skills. However, previous approaches have encountered difficulties in reconstructing the precise shapes of hand-held objects, primarily owing to a deficiency in prior shape knowledge and inadequate data for training. As illustrated, given a particular type of tool, such as a mug, despite its infinite variations in shape and appearance, humans have a limited number of 'effective' modes and poses for its manipulation. This can be attributed to the fact that humans have mastered the shape prior of the 'mug' category, and can quickly establish the corresponding relations between different mug instances and the prior, such as where the rim and handle are located. In light of this, we propose a new method, CHORD, for Category-level Hand-held Object Reconstruction via shape Deformation. CHORD deforms a categorical shape prior for reconstructing the intra-class objects. To ensure accurate reconstruction, we empower CHORD with three types of awareness: appearance, shape, and interacting pose. In addition, we have constructed a new dataset, COMIC, of category-level hand-object interaction. COMIC contains a rich array of object instances, materials, hand interactions, and viewing directions. Extensive evaluation shows that CHORD outperforms state-of-the-art approaches in both quantitative and qualitative measures. Code, model, and datasets are available at https://kailinli.github.io/CHORD.Comment: To be presented at ICCV 2023, Pari

Influence of laser cutting conditions on electrical characteristics of half-size bifacial silicon solar cells

Abstract(#br)The half-size bifacial silicon solar cells have garnered significant research attention in photovoltaic (PV) modules because they render enhanced power output. Herein, the influence of cutting surface and scribing iteration times on electrical characteristics of bifacial silicon solar cells is investigated in detail. The results reveal that the cutting process should be carried out from the rear side and scribing iteration times should be twice. Moreover, we have studied the cutting losses of n-type passivated emitter and rear totally diffused (n-PERT) bifacial solar cells and demonstrated that not mechanical breaking but laser scribing is a major source of losses during the cell separation process. In addition, the damage induced by the cut was systematically investigated and it was observed that the heat-affected zone resulted in negligible damage under optimal cutting conditions. Overall, n-PERT half-cell bifacial modules, sectioned under optimal cutting conditions, can maintain high efficiency and excellent reliability

Design And Hydraulic Performance Of A Novel Hydraulic Ram Pump

The automatic hydraulic ram pump (hydram) is a unique device that utilizes energy from a falling quantity of water as the driving power to pump some of the water to a head much higher than the source. The hydraulic ram is structurally simple, consisting of only two moving parts: the waste valve and the delivery (check) valve. There is also an air chamber with an air or snifter valve. With a continuous flow of water, the hydram will operate automatically and continuously with no other external energy. Hydrams are suitable for small-scale water supply schemes supplying farm- houses and isolated settlements as well as in rural situations in developing countries. The authors develop a novel hydram that contains the three innovations. A new structure and shape of hydram is designed to greatly reduce its size and weight, but has the similar hydraulic performance to the conventional hydrams. Based on hard metal seal, the elastic seal is added for the waste valve and the delivery valve, respectively. The hard metal seal primarily bears the impact of the moving valve disc while the elastic seal is responsible for sealing and reducing noise from the impact of the moving valve disc against the hard metal seal. A device, consisting of a valve and a short pipe that connects the air chamber to the lifting pipe, is added to automatically adjust the gas volume upper the air chamber, so as to keep the hydram operating in a state of high efficiency. Finally, the hydraulic performance of the novel hydram is measured by the model tests