Edgar López-López

Center for Research and Advanced Studies of the National Polytechnic Institute | Cinvestav · Departamento de Farmacología

Understanding structure-activity landscapes is essential in drug discovery. Similarly, it has been shown that the presence of activity cliffs in compound data sets can have a substantial impact not only on the design progress but also can influence the predictive ability of machine learning models. With the continued expansion of the chemical space...

Drug-induced liver injury (DILI) is the principal reason for failure in developing drug candidates. It is the most common reason to withdraw from the market after a drug has been approved for clinical use. In this context, data from animal models, liver function tests, and chemical properties could complement each other to understand DILI events be...

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15–17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, academia, and non-for-profit organizations. Twelve hundred and ninety students and academics from more than 60 countries. Durin...

Background : Parkinson's disease is an attractive disease model to extend research towards a better understanding of the interrelationship between genes and the environment (exposome) therefore is an ideal model for a polypharmacological approach due to its clinical heterogeneity. Methods : In this paper, we present a series of polypharmacological...

Drug-induced liver injury (DILI) is the principal reason for failure in developing drug candidates. It is the most common reason to withdraw from the market after a drug has been approved for clinical use. Therefore, a current challenge is enhancing the accuracy of DILI events' predictive models. In this context, data from animal models, liver func...

Modification of the tubulin‐microtubule (Tub‐Mts) system has generated effective strategies for developing different treatments for cancer. A huge amount of clinical data about inhibitors of the tubulin‐microtubule system have supported and validated the studies on this pharmacological target. However, many tubulin‐microtubule inhibitors have been...

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15-17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, academia, and non-for-profit organizations. Twelve hundred and ninety students and academics from more than 60 countries. Durin...

Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community's attention. The large- and ultra-large chemical spaces are associated with the significant increase in the number of compounds that can potentially be made and...

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City (virtual), June 15-17, 2022. Fifteen lectures were presented during a virtual and public event with speakers from industry, academia, and non-for-profit organizations. 1,290 participants, including students and academics from more than 6...

Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community´s attention. The large- and ultra-large chemical spaces are associated not only with the significant increase in the number of compounds that can potentially be...

The concept of chemical space is a cornerstone in chemoinformatics, and it has broad conceptual and practical applicability in many areas of chemistry, including drug design and discovery. One of the most considerable impacts is in the study of structure–property relationships where the property can be a biological activity or any other characteris...

In analogy with structure–activity relationships (SARs), which are at the core of medicinal chemistry, studying structure–inactivity relationships (SIRs) is essential to understanding and predicting biological activity. Current computational methods should predict or distinguish ‘activity’ and ‘inactivity’ with the same confidence because both conc...

Inhibitors of epigenetic writers such as DNA methyltransferases (DNMTs) are attractive compounds for epigenetic drug and probe discovery. To advance epigenetic probes and drug discovery, chemical companies are developing focused libraries for epigenetic targets. Based on a knowledge-based approach, herein we report the identification of two quinazo...

*Respondemos a las preguntas: ¿por qué y para qué publicar una artículo científico? *Esta editorial tiene por objetivo motivar a la comunidad científica latinoamericana a romper la inercia de "no publicación". **We answer the questions: why and why publish a scientific article? **This editorial aims to motivate the Latin American scientific commun...

Inhibitors of epigenetic writers such as DNA methyltransferases (DNMTs) are attractive compounds for epigenetic drug and probe discovery. There are many small molecules tested as inhibitors of DNMTs but, overall, they do not have potent enzymatic inhibition. Chemical companies are developing focused libraries for epigenetic targets to advance probe...

The primary goal of scientific publishing is to disseminate results and, in general, advance science. However, the enormous pressure of publishing in different settings, particularly academia, influences scientific publishing to the point of becoming a survival mechanism under the notion of “publish or perish.". Such conception distorts the main go...

Metallodrug discovery has evolved in recent years, yielding several compounds in the clinic for therapeutic and medical imaging diagnostic applications. As reviewed here, several research groups in well-established medicinal inorganic chemistry groups are consistently generating high-quality SAR data representing an ideal starting point in the use...

The primary goal of scientific publishing is to disseminate results and, in general, advance science. However, the enormous pressure of publishing in different settings, particularly academia, influences scientific publishing to the point of becoming a survival mechanism under the 'publish or perish" paradigm. Such a paradigm distorts the main goal...

Aim: Evaluate the in vitro effect of coumarin and 15 monosubstituted derivatives on the inhibition of human platelet aggregation induced by various pro-aggregatory agonists, particularly by epinephrine. Background: The emergence of residual platelet reactivity during the use of conventional antiplatelet agents (acetylsalicylic acid and clopidogr...

Inhibiting the tubulin-microtubules (Tub-Mts) system is a classic and rational approach for treating different types of cancers. A large amount of data on inhibitors in the clinic supports Tub-Mts as a validated target. However, most of the inhibitors reported thus far have been developed around common chemical scaffolds covering a narrow region of...

Informatics is growing across disciplines, impacting several areas of chemistry, biology, and biomedical sciences. Besides the well-established bioinformatics discipline, other informatics-based interdisciplinary fields have been evolving over time, such as chemoinformatics and biomedical informatics. Other related research areas such as pharmacoin...

The parasite Trypanosoma cruzi etiologic agent of Chagas disease (or American trypanosomiasis). A neglected tropical disease (NTD), where it not only represents a health problem, also is a global economic problem. It is estimated that there are between 6 and 7 million people infected in the world, which represents the loss of 662,000 disability-adj...

The recent outbreak of the COVID-19 disease caused by the virus SARS-CoV-2 has significantly affected different aspects of human life, has caused more than 700 000 deaths and infected more than 20 million people worldwide. Even though there are several drugs under clinical trials for its treatment, to date, there is no effective drug or vaccine ava...

The pandemic caused by SARS-CoV-2 (COVID-19 disease) has claimed more than 500 000 lives worldwide, and more than nine million people are infected. Unfortunately, an effective drug or vaccine for its treatment is yet to be found. The increasing information available on critical molecular targets of SARS-CoV-2 and active compounds against related co...

There is a growing interest to study and address neglected tropical diseases (NTD). To this end, in silico methods can serve as the bridge that connects academy and industry, encouraging the development of future treatments against these diseases. This chapter discusses current challenges in the development of new therapies, available computational...

The COVID-19 pandemic caused by SARS-CoV-2 has claimed more than 380,000 lives Worldwide and more than 6.5 million people are infected. Unfortunately, there is no drug or vaccine for the treatment of COVID-19. The increasing information available of key molecular targets of SARS-CoV-2 and active compounds against related coronavirus facilitates com...

Citation: Santibáñez-Morán, Marisa G.; López-López, Edgar; Prieto-Martínez, Fernando D.; Sánchez-Cruz, Norberto; Medina-Franco, Jose L. (2020): Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12420860.v1 The COVID...

In this work, we analyze the structure–activity relationships (SAR) of epigenetic inhibitors (lysine mimetics) against lysine methyltransferase (G9a or EHMT2) using a combined activity landscape, molecular docking and molecular dynamics approach. The study was based on a set of 251 G9a inhibitors with reported experimental activity. The activity la...

Visualization of activity data in chemical space is common in drug discovery. Navigating the space in a systematic manner is not trivial, given its size and huge coverage. To this end, methods for data visualization have been developed charting biological activity into chemical space. Herein, we review the progress in different visualization approa...

The growing interest in epigenetic probes and drug discovery, as revealed by several epigenetic drugs in clinical use or in the lineup of the drug development pipeline, is boosting the generation of screening data. In order to maximize the use of structure–activity relationships there is a clear need to develop robust and accurate models to underst...

Introduction: DataWarrior is open and interactive software for data analysis and visualization that integrates well-established and novel chemoinformatics algorithms in a single environment. Since its public release in 2014, DataWarrior has been used by research groups in universities, government, and industry. Areas covered: Herein, the authors di...

Computer-aided drug design comprises a broad range of theoretical and computational approaches that are part of modern drug discovery. CADD methods have made key contributions to developing drugs that are in clinical use or in clinical trials. Such methods have emerged and evolved along with experimental approaches used in drug design. In this chap...

In this work we discuss the insights from activity landscape, docking and molecular dynamics towards the understanding of the structure-activity relationships of dual inhibitors of major epigenetic targets: lysine methyltransferase (G9a) and DNA methyltranferase 1 (DNMT1). The study was based on a novel data set of 50 published compounds with repor...

In this work we discuss the insights from activity landscape, docking and molecular dynamics towards the understanding of the structure-activity relationships of dual inhibitors of major epigenetic targets: lysine metiltransferase (G9a) and DNA metiltranferase 1 (DNMT1). The study was based on a novel data set of 50 published compounds with reporte...

Understanding the structure-activity relationships (SAR) of endocrine-disrupting chemicals has a major importance in toxicology. Despite the fact that classifiers and predictive models have been developed for estrogens for the past 20 years, to the best of our knowledge, there are no studies of their activity landscape or the identification of acti...

The viruses chikingunya (CHIKV), zika (ZIKV) and mayaro (MAYV) are etiological agents of tropical diseases that represent a public health problem. The mechanisms of infection are produced through the Aedes aegypti vector, where a series of viral proteins interact, such as the protein of dengue virus E protein (DENV). Therefore, the identification o...