Caco-2 Model
Accelerate drug development with Caco-2 Model. Predict intestinal permeability for better absorption. Download now for improved pharmacokinetic predictions.
Applying med chem transformations and multi-parameter optimisation
Summary This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed…
Number of aromatic rings
Improve compound characterisation with StarDrop’s Number of Aromatic Rings tool. Download now for precise ring counting and structural analysis
Number of carbons
These two models calculates the number of sp3 carbons and the total number of carbons compound. These are available to…
Multi-parameter optimisation review article
In this multi-parameter optimisation review, we survey the range of methods used for MPO in drug discovery, compare their strengths…
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…