MedChemTrain e-School 2020: Event Highlights and Insights into Virtual Symposium Organization.

Virtual events are flourishing with the world lockdown due to the COVID-19 pandemic. As a result of the cancelation or postponement of scheduled physical meetings, a revolution in medicinal chemistry scientific meetings occurred, leading to an increase in new strategies to share science. One example are online events, namely e-schools or webinars. Taking this into consideration, we decided to promote the MedChemTrain e-School 2020, a virtual event aiming to bring together the scientific community and share some updates in the medicinal chemistry field. After organizing this free event, with more than 1.4 thousand participants worldwide, we decided to share some insights about the logistics behind organizing a virtual symposium to help scientists with this new challenge in science communication.

The Young Scientists Network: How the European Federation for Medicinal Chemistry (EFMC) Became Young Again.

The European Federation for Medicinal Chemistry (EFMC) created the Young Scientists Network (YSN) to support early-career medicinal chemists and chemical biologists. By doing this, it addressed the rapid changes taking place in the scientific community and in our society, such as the rise of social media, the evolution of the gender balance in the scientific population, and educational needs. Creating the YSN was also a way to ensure that the next generation of scientists would contribute to shaping EFMC's strategy, while recognizing and addressing their needs. The YSN was set up as a very dynamic concept, and has now developed to the point where its impact is evident. The activities it promotes complement EFMC's community support and scientific opportunities, rejuvenating the Federation and preparing it for the future. It also provides opportunities for many brilliant young scientists, who do not hesitate to invest time and energy in supporting our community and shaping their own future.

Memoirs of the First 50 Years of the European Federation for Medicinal Chemistry (EFMC).

These memoirs span the first fifty years of the European Federation for Medicinal Chemistry (EFMC). They are the personal observations and remembrance of Prof. Henk Timmerman, who witnessed how the EFMC developed since its inception in December 1969, and are published at the occasion of the 50th anniversary of the EFMC. They include, with permission from the EFMC, material that was previously published in EFMC newsletters. These texts are for the first time united and completed, to tell the history of an organization that has accompanied and shaped the development of medicinal chemistry in Europe. They also highlight, through facts and anecdotes, the role of the men and women who are the scientific leaders and drivers of this extended scientific community.

Chemists: AI Is Here; Unite To Get the Benefits.

The latest developments in artificial intelligence (AI) have arrived into an existing state of creative tension between computational and medicinal chemists. At their most productive, medicinal and computational chemists have made significant progress in delivering new therapeutic agents into the clinic. However, the relationship between these communities has the prospect of being weakened by application of oversimplistic AI methods that, if they fail to deliver, will reinforce unproductive prejudices. We review what can be learned from our history of integrating QSAR and structure-based methods into drug discovery. Now with synthesis and testing available as contract services, the environment for computational innovation has changed and we consider the impact this may have on the relationships in our disciplines. We discuss the current state of interdisciplinary communication and suggest approaches to bring the subdisciplines together in order to improve computational medicinal chemistry and, most importantly, deliver better medicines to the clinic faster.

An Artificial Intelligence Approach to Proactively Inspire Drug Discovery with Recommendations.

Artificial intelligence (AI) is becoming established in drug discovery. For example, many in the industry are applying machine learning approaches to target discovery or to optimize compound synthesis. While our organization is certainly applying these sorts of approaches, we propose an additional approach: using AI to augment human intelligence. We have been working on a series of recommendation systems that take advantage of our existing laboratory processes, both wet and computational, in order to provide inspiration to our chemists, suggest next steps in their work, and automate existing workflows. We will describe five such systems in various stages of deployment within the Novartis Institutes for BioMedical Research. While each of these systems addresses different stages of the discovery pipeline, all of them share three common features: a trigger that initiates the recommendation, an analysis that leverages our existing systems with AI, and the delivery of a recommendation. The goal of all of these systems is to inspire and accelerate the drug discovery process.

Multivariate calibration of energy-dispersive X-ray diffraction data for predicting the composition of pharmaceutical tablets in packaging.

A system using energy-dispersive X-ray diffraction (EDXRD) has been developed and tested using multivariate calibration for the quantitative analysis of tablet-form mixtures of common pharmaceutical ingredients. A principal advantage of EDXRD over the more traditional and common angular dispersive X-ray diffraction technique (ADXRD) is the potential of EDXRD to analyse tablets within their packaging, due to the higher energy X-rays used. In the experiment, a series of caffeine, paracetamol and microcrystalline cellulose mixtures were prepared and pressed into tablets. EDXRD profiles were recorded on each sample and a principal component analysis (PCA) was carried out in both unpackaged and packaged scenarios. In both cases the first two principal components explained >98% of the between-sample variance. The PCA projected the sample profiles into two dimensional principal component space in close accordance to their ternary mixture design, demonstrating the discriminating potential of the EDXRD system. A partial least squares regression (PLSR) model was built with the samples and was validated using leave-one-out cross-validation. Low prediction errors of between 2% and 4% for both unpackaged and packaged tablets were obtained for all three chemical compounds. The prediction capability through packaging demonstrates a truly non-destructive method for quantifying tablet composition and demonstrates good potential for EDXRD to be applied in the field of counterfeit medicine screening and pharmaceutical quality control.

A Molecular Basis for Innovation in Drug Excipients.

Excipients are ubiquitous in drug formulation, ensuring that active ingredient drugs are properly released on dosing, retain their properties over time, and are palatable, among other roles. Despite their crucial roles, surprisingly little is known about their systemic availability and activities on molecular targets. Here we review key excipient properties, introduce a public-accessible database that enumerates and categorizes them, and sketch a strategy for exploring their possible direct actions on molecular targets.

[Analysis of projects funded by NSFC in field of processing Chinese materia medica in recent five years].

The general situation of the approved and concluded projects of National Natural Science Foundation of China in the field of processing Chinese Materia Medica in recent five years has been reviewed. The progresses and achievements of some projects have been summarized in accordance with research area such as the processing principle, the processing technology, quality evaluation, toxicity and safety evaluation, etc. The researchers and project support units of the funded projects have been analyzed, and the problems of the applications have been also summarized.

[Forensic chemistry as a pharmaceutical discipline].

The principal objectives and problems facing forensic chemistry expertise are considered. In addition, its development as a pharmaceutical discipline, its goals and practical tasks are discussed.

El visado de inspección de medicamentos en España: situación actual desde la perspectiva de los profesionales sanitarios a partir de la introducción de su modalidad electrónica / Validation Inspection of prescription drugs in Spain: Current situation from a health professional perspective after its introduction in electronic form

Objetivo: Conocer la situación actual del visado de inspección de medicamentos (VIM) en España, desde la perspectiva de los profesionales sanitarios a partir de la introducción de su modalidad electrónica. Diseño: Observacional, transversal, en 2 fases, combinando técnicas cualitativas y cuantitativas. Emplazamiento: Sistema sanitario público: atención primaria (AP), especializada (AE) y administración. Participantes: Microgestores, médicos de AP, endocrinólogos; mesogestores, inspectores médicos, farmacéuticos de AP; macrogestores; responsables de direcciones de farmacia de las consejerías de salud de comunidades autónomas (CCAA). Método: Entrevistas telefónicas semiestructuradas; saturación de información (fase 1) y Computer Assisted Telephone Interviewing (CATI) (fase 2). Análisis de contenido, comparación con la literatura médica y normativa. Resultados: El VIM presenta 3 modalidades: manual, electrónica y electrónica vinculada a prescripción electrónica. Los participantes del mismo nivel de gestión perciben de manera similar el fin último del VIM. Existen diferencias en la situación del visado electrónico (VE) entre CCAA. Está más implementado en AP que en AE (63 frente a 37%), con grado similar en ámbitos urbano y rural. Seis de las 17 CCAA presentaron un acceso sencillo y público a la legislación correspondiente. Conclusiones: El VIM se percibe como una herramienta para el control del gasto en medicamentos y como una carga administrativa adicional en AP. El ritmo de implementación del VE difiere entre CCAA así como el acceso a la normativa pertinente(AU)

Aims: To assess the current situation of the inspection validation of prescriptions (IVP) in Spain since the introduction of the electronic procedure (EP) from the healthcare professionals’ perspective. Design: Observational, cross sectional study, in two phases; combining qualitative and quantitative techniques. Setting: Primary Care (PC), Secondary Care (SC) and the health care management sector. Participants: Primary care physicians (PCPs), endocrinologists, medical inspectors, pharmacists and health Authorities of Autonomous Communities (AACC). Method: Semi-structured surveys and Computer Assisted Telephone Interviewing. Results: The IVP presents three modalities in Spain: manual, electronics and electronics linked to electronic prescription. The participants of the same level of management perceive in a similar way the purpose of the IVP, and there exist differences between the different levels of interviewed managers. Differences exist in the situation of EP between AACC. It is more implemented in primary care (PC) than in specialized (63% vs 37%), with similar degree in urban and rural areas. Six of 17 AACC presented a public access to the corresponding legislation. Conclusion: The IVP is perceived as a tool for the economic control in expenditure on drugs and as additional administrative load in PC. The rhythm of implementation of EP differs between AACC as well as the access to the regulation(AU)

Managing scientific, technical and regulatory innovation in regulated bioanalysis: a discussion paper from the European Bioanalysis Forum.

On 12-13 June 2012, the European Bioanalysis Forum hosted its third Focus Meeting in Brussels (Belgium). At the meeting, a panel discussion was held on the hurdles that the bioanalytical community encounters when adopting new technologies or managing regulated bioanalysis expectations around emerging technologies. Over the last few years, the industry has seen many new technologies maturing. As they became available, the bioanalytical scientist has observed that implementing these technologies in the regulated environment has become increasingly challenging. For one, scientific developments and regulatory expectations may not go hand in hand. At the same time, the pharmaceutical industry has become increasingly risk averse in their response to these real or perceived higher expectations in regulated bioanalysis. As a downstream consequence, the potential result of overinterpretation of guidance or occasional widespread and premature implementation of responses to health authority inspections, industry may be contributing significantly to raising the bar on some processes related to day-to-day practices in the bioanalytical laboratory. Last but not least, with the community being satisfied with the performance of the current tools, potential complacency can be observed in the regulated bioanalytical community because existing technologies, such as LC-MS/MS and ligand-binding assays, have served and still are serving them extremely well. Hence, the question 'what's next after LC-MS/MS or ELISA?' is not resonating with many scientists as pertinently compared with 'What's next after RIA, GC or LC-UV?', which was the key question in the 1990s, certainly in the context of an increasing effort needed to validate these new tools. With this article, the European Bioanalysis Forum aims to stimulate an open dialogue between all stakeholders in regulated bioanalysis to positively influence how we balance science, process and regulations in day-to-day work. This discussion should facilitate the evaluation and the subsequent implementation of innovative techniques for the benefit of the patient, while stimulating our community to raise the bar on added-value science, but at the same time removing the bar on processes with limited or no added value.

[Global patent overview of Ginkgo biloba preparation].

With related global patent data as analysis samples, worldwide patent overview of Ginkgo biloba preparation is analyzed in application, applicant, technical distribution and so on. This research shows that the most important areas of G. biloba preparation are Europe and China. The European applicants start earliest along with developing smoothly, moreover, their patents have best quality. The Chinese applicants start late along with the fastest growing, and have already certain research capabilities, moreover, their patents' quality needs to be improved. This research result provides reference for development of G. biloba preparation. The author suggest that Chinese applicants learn techniques and layout experiences of other's patents fully to enhance the level of new drug development and patent protection.

[Current service invention patents and growth pathways on basis of cluster analysis].

This study aims for enhancing quantity and quality of patents of traditional Chinese medicine compounds of traditional Chinese medicine enterprises, traditional Chinese medicine colleges and relevant institutions while building an efficient pathway for patent protection using simple statistics and cluster analysis, with service invention patent holders of traditional Chinese medicine compounds as the study object.

Ask the experts: the challenges and benefits of flow chemistry to optimize drug development.

Against a backdrop of a struggling economic and regulatory climate, pharmaceutical companies have recently been forced to develop new ways to provide more efficient technology to meet the demands of a competitive drug industry. This issue, coupled with an increase in patent legislation and a rising generics market, makes these themes common issues in the growth of drug development. As a consequence, the importance of process chemistry and scale-up has never been more under the spotlight. Future Medicinal Chemistry wishes to share the thoughts and opinions of a variety of experts from this field, discussing issues concerning the use of flow chemistry to optimize drug development, the potential regulatory and environmental challenges faced with this, and whether the academic and industrial sectors could benefit from a more harmonized system relevant to process chemistry.

Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification.

The use of standardized lean manufacturing principles to improve drug discovery productivity is often thought to be at odds with fostering innovation. This manuscript describes how selective implementation of a lean optimized process, in this case centralized purification for medicinal chemistry, can improve operational productivity and increase scientist time available for innovation. A description of the centralized purification process is provided along with both operational and impact (productivity) metrics, which indicate lower cost, higher output, and presumably more free time for innovation as a result of the process changes described.

Predicción de la solubilidad del Alopurinol en mezclas disolventes / Solubility prediction of Allopurinol in solvent mixtures

La predicción de solubilidad de los principios activos en sistemas codisolventes se estudia para optimizar los procesos tecnológicos de preformulación y resulta clave en procesos de desarrollo e investigación en el diseño farmacéutico racional de medicamentos seguros y eficaces. En este trabajo, algunos métodos de estimación, desarrollados en los últimos años, se han probado con el alopurinol. El alopurinol es un compuesto químico empleado como medicamento frente a la hiperuricemia y sus complicaciones, como la gota. Se obtuvieron excelentes correlaciones entre las solubilidades experimentales y calculadas a 25ºC. Los resultados demuestran la utilidad de estos modelos en preformulación de medicamentos con el fin de reducir el número de experimentaciones, que a menudo consumen tiempo y recursos económicos(AU)

The prediction of solubility of the drugs in co-solvents systems is studied to optimize technological processes of preformulación and it is key in processes of development and research on rational pharmaceutical design of safe and effective medicines. In this work, some methods of estimation, developed in recent years, have been tested with allopurinol. Allopurinol is a drug used primarily to treat hyperuricemia and its complications, including chronic gout. We have obtained excellent correlations between the calculated and experimental solubility at 25 ºC. The results show the usefulness of these models in preformulación from medicines to reduce the number of experiments, which often consume time and resources(AU)

Criterios STOPP/START y SPD. Herramientas para el seguimiento y el control del paciente polimedicado / Application of the STOPP/START and Customized System of Dosage Criteria. Tools for the follow-up and control of the polymedicated patient

Para efectuar el seguimiento de los pacientes polimedicados, el farmacéutico necesita herramientas adecuadas, tanto en cuanto a la información sobre medicamentos como al control del cumplimiento terapéutico. El farmacéutico necesita identificar los medicamentos contraindicados o inapropiados en estos pacientes, las interacciones que se presentan con más frecuencia teniendo en cuenta las patologías concomitantes, los efectos adversos más comunes y si se requiere un ajuste de la dosis en el tratamiento. En este trabajo se han analizado algunas de estas herramientas y su utilidad en el seguimiento del paciente polimedicado. Los resultados de este análisis muestran que los criterios Screening Tool of Older People's potentially inappropriate Prescriptions (STOPP)/Screening Tool to Alert doctors to the Right Treatment (START) y el uso del Sistema Personalizado de Dosificación (SPD) pueden ser buenas opciones para realizar las revisiones terapéuticas periódicas en este grupo de pacientes y conocer su adhesión al tratamiento (AU)

For the follow-up of patients with polymedication, the druggist need appropriate tools for this group of patients, both for drug information and control of treatment compliance. The pharmacists needs to identify which medications are contraindicated or inappropriate in these patients, which interactions are most often taking into account the concomitant pathologies, adverse effects which are the most common, and if the dosage adjustment is needed in the treatments. In this paper we describe some of these tools and their usefulness in monitoring patients with polymedication. The results of this analysis show that the criteria Screening Tool of Older People’s potentially inappropriate Prescriptions (STOPP)/ Screening tool to Alert doctors to the Right Amendment (START) and the use of Customized System of Dosage Criteria (SPD) may be a good option as a tool for periodical therapeutic reviews and to determine the treatment adherence in this patients group (AU)