Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation

In recent years, free energy perturbation (FEP) calculations have garnered increasing attention as tools to support drug discovery. The lead optimization mapper (Lomap) was proposed as an algorithm to calculate the relative free energy between ligands efficiently. However, Lomap requires checking whether each edge in the FEP graph is removable, which necessitates checking the constraints for all edges. Consequently, conventional Lomap requires significant computation time, at least several hours for cases involving hundreds of compounds, and is impractical for cases with more than tens of thousands of edges. In this study, we aimed to reduce the computational cost of Lomap to enable the construction of FEP graphs for hundreds of compounds. We can reduce the overall number of constraint checks required from an amount dependent on the number of edges to one dependent on the number of nodes by using the chunk check process to check the constraints for as many edges as possible simultaneously. Moreover, the output graph is equivalent to that obtained using conventional Lomap, enabling direct replacement of the original Lomap with our method. With our improvement, the execution was tens to hundreds of times faster than that of the original Lomap. https://github.com/ohuelab/FastLoma

Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including compound representation and model interpretability. While atom-level molecular graph representations are commonly used because of their ability to capture natural topology, they may not fully express important substructures or functional groups which significantly influence molecular properties. Consequently, recent research proposes alternative representations employing reduction techniques to integrate higher-level information and leverages both representations for model learning. However, there is still a lack of study about different molecular graph representations on model learning and interpretation. Interpretability is also crucial for drug discovery as it can offer chemical insights and inspiration for optimization. Numerous studies attempt to include model interpretation to explain the rationale behind predictions, but most of them focus solely on individual prediction with little analysis of the interpretation on different molecular graph representations. This research introduces multiple molecular graph representations that incorporate higher-level information and investigates their effects on model learning and interpretation from diverse perspectives. The results indicate that combining atom graph representation with reduced molecular graph representation can yield promising model performance. Furthermore, the interpretation results can provide significant features and potential substructures consistently aligning with background knowledge. These multiple molecular graph representations and interpretation analysis can bolster model comprehension and facilitate relevant applications in drug discovery

Organizational Trust and Employee Performance of Selected Bottling Companies in South-South, Nigeria

Nigerian economy slipped into recession from last quarter of 2015 to first quarter of 2017 showing negative GDP growth of -0.36%,-2.06%,-2.34% and -1.3% for the 4 quarters of 2016 respectively. 2017 GDP figures were -1.3%,0.55%,1.4% and 2.6% for 4 quarters of 2017 showing gradual exit from recession from 2nd quarter of 2017 even though the realities on ground still portrayed  a recessed economy. Massive retrenchment of workers, low output of goods and services with high accompanying prices and rising inflation came with recession. Despite the harsh economic conditions, the food and beverage sub-sector of manufacturing which includes bottling companies showed growth both in market and production capacities of  53.7% in 2015, 60.3% in 2016 and 62.2% in 2017.This phenomenon motivated the researchers to explore the human element contribution to the growth  by examining the effect of organizational trust on employee performance of selected bottling companies in South-South, Nigeria. The study was anchored on Thorndike (1935) Social Exchange Theory. The research gap emerged from industry gap as none of the reviewed works was on food and beverage firms including bottling companies. Also, geographical and methodological gap emerged. The study used survey research design. Data were analysed using one way ANOVA. The study found out that there is a significant effect of participatory decision making on employee innovation since cumulative F value of (997.73) was obtained and the p-value (0.00<0.05). The study concluded that there is a significant effect of organizational trust on employee performance. The work confirms the validity of the Social Exchange Theory. For the practitioner, employees should be allowed in participative decision making to enhance the growth of the company. Respondent apathy was a limitation which was overcome by persuasion. Keywords: Organizational Trust, Employee Performance, Participatory Decision Making, Employee Innovation

Effects of Drive System Lubricant Additives upon Rolling Fatigue of Carburized and Hardened Steel Rollers

To clarify the effects of a drive system lubricant additive upon rolling fatigue of rollers manufactured from carburized and hardened steel, three types of oil were used as lubricants: one mineral base oil and the other two mineral base oils to which an S-P additive package and ATF additive package were added, respectively. These specimens were tested for sliding/rolling fatigue and examined for failure on the surface, rolling fatigue strength, and other properties. Roller surface temperatures and inter-roller frictional coefficients were found scarcely affected by the type of oil used. Irrespective of the difference in oil type, failure on the surface was found to be entirely spalling attributable to cracks generated in the subsurface. The depth at which spalling cracks had taken place was found nearly coincident with the depth at which a ratio of reversing orthogonal shear stress to hardness had amplitude A(Tyz/Hv) maximized. These depths were larger as Hertz stress became more prominent. Nevertheless, they were found hardly affected by the type of oil. Although rolling fatigue strength did not show a significant difference dependent upon the type of oil, it may be said that fatigue life would be somewhat negatively affected by an extreme pressure coated film with a content of sulfur and phosphorus

Economic Diversification of Nigeria and Small and Medium Scale Enterprise (SME) Development (2000-2017)

The broad objective of this paper is to assess the extent of relationship between economic diversification of Nigeria and SME development. Specifically, this paper seeks to ascertain the extent of relationship between new business development in Nigeria and technical skills acquisition by Nigerians. Expo-facto research design was adopted for the study, a panel data of 2000-2017 was used for the study, the augumented Dickey Fuller root test was used to test the stationarity of the data, while the analysis of the data was done using regression analysis. The findings revealed that there is a relationship between new business development in Nigeria and technical skills acquisition by Nigerians since (R2=0.93, R-2=0.89, F=49.65). The researcher therefore concluded that economic diversification of Nigeria impacts SME development. It was against this backdrop that the researchers recommended that the Nigerian government should strive towards an improvement of the credit available to SME’s and the Nigerian government should enactment and implement policies that would help curb the inflation rate in Nigeria as it affects the performance of SME’s Keywords: Economic Diversification, SME Development, New business Development, Technical Skill Acquisition. DOI: 10.7176/EJBM/11-14-03 Publication date:May 31st 201

Work-Life Balance and Performance of Female Medical Practitioners of Federal Government owned Medical Centres in Edo State, Nigeria

The broad objective of this paper is to determine the effect of work-life balance on performance of female medical practitioners of federal government owned medical centres in Edo state. Specifically, this study seeks to ascertain the effect of employee support on the commitment of married female medical practitioners of university of Benin teaching hospital and Irrua specialist teaching hospital. Survey research design was adopted for the study, a sample size of two hundred and eighty (280) was used for the study, Krejcie and Morgan, (1970) sampling technique was used for the study, the data collection tool employed by the researchers was the questionnaire, while the analysis of the data was done using the linear regression analysis. The findings revealed that employee support impacts the commitment of married female medical practitioners of university of Benin teaching hospital and Irrua specialist teaching hospital, Edo state since (F = 964.986; R2 = 0.836; P <.05). The researchers therefore concluded that work-life balance impacts employee performance of the institutions in focus. Based on the foregoing, the researchers recommended the enactment of favourable work-life balance policies by the institutions in focus and the approval of emergency leave for female (married) medical practitioners of the institutions in focus because of their role in the family

Diagnosis on pitting failure in gear equipment using time - frequency domain analysis

In order to discuss the health monitoring method using time-frequency analysis on the vibration of gear sets, the fatigue test employed for a steel gear pair was carried out using a power circulating gear testing machine. Furthermore, the dynamic characteristics of both steel and sintered gears were measured using a power circulating gear testing machine and were analyzed in a time-frequency domain by the continuous and discrete wavelet transforms. In the case of the failure at the dedendum surface of driven gear, not only the vibration of the gear sets but also the condition of tooth meshing would have to be taken into consideration to diagnose the failed teeth