Publications by authors named "Rohan Gorantla"

Active learning (AL) has become a powerful tool in computational drug discovery, enabling the identification of top binders from vast molecular libraries. To design a robust AL protocol, it is important to understand the influence of AL parameters, as well as the features of the data sets on the outcomes. We use four affinity data sets for different targets (TYK2, USP7, D2R, Mpro) to systematically evaluate the performance of machine learning models [Gaussian process (GP) model and Chemprop model], sample selection protocols, and the batch size based on metrics describing the overall predictive power of the model (R2, Spearman rank, root-mean-square error) as well as the accurate identification of top 2%/5% binders (Recall, F1 score).

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Accurate in silico prediction of protein-ligand binding affinity is important in the early stages of drug discovery. Deep learning-based methods exist but have yet to overtake more conventional methods such as giga-docking largely due to their lack of generalizability. To improve generalizability, we need to understand what these models learn from input protein and ligand data.

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Skin cancer is considered to be the most common human malignancy. Around 5 million new cases of skin cancer are recorded in the United States annually. Early identification and evaluation of skin lesions are of great clinical significance, but the disproportionate dermatologist-patient ratio poses a significant problem in most developing nations.

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Unlabelled: Diabetic Macular Edema (DME) is an advanced stage of Diabetic Retinopathy (DR) and can lead to permanent vision loss. Currently, it affects 26.7 million people globally and on account of such a huge number of DME cases and the limited number of ophthalmologists, it is desirable to automate the diagnosis process.

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