Physical Parameter Estimation vs. Pure Machine-Learning for Drug Design
Nearly all computational methods in the CADD field depend on parameters whose values are derived from various types of experimental…
Why does conformational flexibility matter in drug design?
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
How can I predict toxicity in drug discovery?
The importance of predicting toxicity early in drug development Highlighting safety and toxicity early in the drug development process is…
Why should medicinal chemists use software?
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
Does AI remove bias in drug discovery?
Like all humans, drug discovery scientists suffer from inherent biases that influence our decision making. Our intuition can sometimes be…
Open-source drug discovery software: It’s free, right?
When are open-source drug discovery solutions a good fit? We should first clarify that when we’re speaking about open-source tools,…
Machine Learning 101: How to optimise hyperparameters
What are parameters in machine learning models? The regular (non-hyper) parameters of an ML model are the numbers that it…
How much does 3D molecular modelling software cost?
Introduction 3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs,…
What are the best AI drug discovery software platforms?
What value does AI offer in drug discovery? The potential is huge: To learn more about the value we’re seeing…
How can categorical models provide value in supporting compound prioritisation?
Introduction In early-stage drug discovery, medicinal chemists rely on predictive models to help guide which compounds to synthesise or test…
What’s the impact of information silos in drug discovery?
What are information silos? The term is derived from agricultural usage where individual silos are used as stores for different…
Which ADMET properties are important for me to predict?
How can I predict my compound’s absorption? The first of the ADMET properties relate to absorption. Understanding how a drug…
How much do AI drug discovery platforms cost?
Which AI platform do you need? The first thing you’ll need to do is decide what you need to achieve…
How does StarDrop compare to Semeta?
What are StarDrop and Semeta? Semeta is a tailored platform for DMPK scientists. It enables users to address key challenges…
What’s the importance of cytochrome P450 metabolism?
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
How do I get budget approval for drug discovery software?
Buying software for your company can be a challenge. Every organisation does things differently, and there is often no handbook…
Mastering multi-parameter optimisation
Develop advanced MPO strategies and target the right compounds, faster.
We’re diving back into our favourite subject: multi-parameter optimisation.
Is AI improving drug discovery?
Is AI-guided drug discovery faster and cheaper? The evidence for this is, by definition, anecdotal. No one runs the same…
