Percepta Platform Archives - Page 2 of 5

AI and Drug Discovery—The Past, Present, and Future

Sherry Myles May 4, 2022

AI-assisted drug discovery is all the rage these days. It seems as if new companies and partnerships are being announced every day. Is this a new phenomenon, or an evolution of what has been done in the past? What are the key challenges standing in the way of computer-assisted drug discovery? For the last episode...

Chemical Predictions and Animal Testing—How Computers Saved the Bunnies

Joel Michalski Mar 22, 2022

Product safety is critical in the chemical and pharmaceutical industries. Everyone needs to trust the medication they take, the food they eat, and the personal care products they use. Unfortunately, this has required the use of animal testing, which has been a controversial subject for decades. Thanks to scientific advancements, the age of animal testing...

Introduction to Chemical Predictions and Machine Learning

Joel Michalski Mar 8, 2022

Computational chemistry tools are becoming more powerful every day. Machine learning, artificial intelligence, big data… what does it all mean and how does it apply to the chemistry lab? Season 2 of the Analytical Wavelength explores how predictive technology is shaping the future of science. In this episode, we explore the fundamentals of machine learning,...

Introduction to Using (Q)SAR for the Assessment of Potential Mutagenicity of Drug Impurities Under ICH M7

Joel Michalski Feb 24, 2022

This presentation explains the fundamentals of computational toxicology as a critical aspect of modern impurities control.

Predictive Software for Cost Effective Lead Optimization in Virtualized R&D

Sherry Myles Feb 7, 2022

Focus Lead Optimization with Predictive Software Virtual R&D companies commercialize their technology or intellectual property by one of two methods: applying a foundational capability in the discovery and development of new chemical entities or licensing that capability to others.

Avoiding the Interaction between S-protein of SARS-CoV2 and ACE2, to Develop an Adjuvant Antiviral by Molecular Docking

Joel Michalski Oct 1, 2021

In this study the crystallographic structure of the interaction between SARSCoV-2 (RBD) and ACE2 was used to determine compounds that could reduce the interaction between SARS-CoV-2 and ACE2; with these results compounds will be proposed to develop a new drug against COVID-19. PhysChem Suite was used to predict chemical properties of the compounds including toxicity,...

Improving the Inhibition of TMPRSS2 by Molecular Docking, to Decrease the Process Infection of SARS-CoV2

Joel Michalski Oct 1, 2021

This study proposes to carry out a molecular docking to select compounds capable of interacting in the catalytic site of TMPRSS2, to decrease the interaction between TMPRSS2 and S-protein, and generating a reduction in the entry of the virus into cells, to propose compounds to develop a new drug against SARS-CoV-2. PhysChem Suite was used...

ACD/Labs Announces Software Updates to Help R&D Organizations Meet the Demands of the Digitalized Lab

Joel Michalski Sep 21, 2021

v2021 of ACD/Labs’ Spectrus and Percepta platform applications provide updates and new software features for its desktop and enterprise products Toronto, CANADA (September 21, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced its annual updates across its Spectrus and Percepta platform applications. “The increasing degree of proximity-limited scientific research...

Partitioning (logP or logD)—are you using or measuring the right descriptor?

Sanji Bhal Apr 15, 2021

Most of us who’ve worked in chemistry know about logP. The partition coefficient makes it into Lipinski’s rule of five and most post-secondary educations. But when it comes to logP, we mean one exact chemical structure. If a compound ionizes, it’s not the same structure. And since most compounds investigated in pharmaceutical and pharmacological research contain ionizable sites, it’s not logP we should be concerned about, but logD.

Research on the Mechanism of Qushi Huayu Decoction in the Intervention of Nonalcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking Technology

Joel Michalski Nov 4, 2020

To use network pharmacology and molecular docking technology in predicting the main active ingredients and targets of Qushi Huayu Decoction treatment in Nonalcoholic Fatty Liver Disease and explore the potential mechanisms of its multi-component-multi-target-multi-pathway. Materials and Methods. The main chemical components of QHD were searched using traditional Chinese medicine system pharmacology technology platform and PubChem...

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