Making priors a priority
Summary This article discusses a critical issue that the community needs to address address in order to use the predictive…
Overcoming psychological barriers to good discovery decisions
Summary This article explores the psychological barriers and risks of cognitive biases to R&D decision-making. It contrasts current practice with…
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
Heavy atom count
Determine heavy atom count effortlessly with StarDrop Heavy Atom Count tool. Download now for precise molecular analysis and property estimation.
Exact mass calculator
This model calculates the “exact mass” of a molecule based upon the masses of the most abundant isotopes of its…
Topological Polar Surface Area – Including S and P
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA…
ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Gaussian processes for classification
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques…
HTS promiscuity alerts model
Screen for HTS promiscuity with StarDrop HTS Promiscuity Alerts.
Python custom model code for StarDrop
This example code shows how to write a custom model using Python. This example can be used to make in-house…
Beyond profiling: using ADMET models to guide decisions
Summary The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to…