Drug discovery today
May 14, 2022
Natural products (NPs) constitute a large reserve of bioactive compounds useful for drug development. Recent advances in high-throughput technologies facilitate functional analysis of therapeutic effects and NP-based drug discovery. However, the larg...
Drug discovery today
Apr 20, 2022
Artificial intelligence (AI) and data science are beginning to impact drug discovery. It usually takes considerable time and efforts until new scientific concepts or technologies make a transition from conceptual stages to practical applicability and...
Drug discovery today
Apr 13, 2022
In addition to individual imaging techniques, the combination and integration of several imaging techniques, so-called multimodal imaging, can provide large amounts of anatomical, functional, and molecular information accelerating drug discovery and ...
Drug discovery today
Apr 7, 2022
Combination therapies can overcome antimicrobial resistance (AMR) and repurpose existing drugs. However, the large combinatorial space to explore presents a daunting challenge. In response, machine learning (ML) algorithms are being applied to identi...
Drug discovery today
Mar 29, 2022
Machine learning (ML) approaches have been widely adopted within the early stages of the drug discovery process, particularly within the context of small-molecule drug candidates. Despite this, the use of ML is still limited in the pharmacokinetic/ph...
Drug discovery today
Mar 14, 2022
The integration of machine learning and structure-based methods has proven valuable in the past as a way to prioritize targets and compounds in early drug discovery. In oncological research, these methods can be highly beneficial in addressing the di...
Drug discovery today
Mar 3, 2022
The screening of compound-protein interactions (CPIs) is one of the most crucial steps in finding hit and lead compounds. Deep learning (DL) methods for CPI prediction can address intrinsic limitations of traditional HTS and virtual screening with th...
Drug discovery today
Feb 16, 2022
Here, we propose a broad concept of 'Clinical Outcome Pathways' (COPs), which are defined as a series of key molecular and cellular events that underlie therapeutic effects of drug molecules. We formalize COPs as a chain of the following events: mole...
Drug discovery today
Dec 1, 2021
Molecular modeling in pharmacology is a promising emerging tool for exploring drug interactions with cellular components. Recent advances in molecular simulations, big data analysis, and artificial intelligence (AI) have opened new opportunities for ...
Drug discovery today
Nov 25, 2021
Artificial intelligence (AI) is becoming an integral part of drug discovery. It has the potential to deliver across the drug discovery and development value chain, starting from target identification and reaching through clinical development. In this...