Entries by Silico Scientia

A Comprehensive Cloud-Based Platform for Drug Discovery, Case Study on EGFR-Targeted Glioblastoma Treatment

Abstract Artificial intelligence (AI) and machine learning (ML) are significantly transforming drug discovery by allowing the exploration of an extra-large chemical space, which speeds up and reduces risks in the traditionally costly and time-consuming process. The SilicoXplore platform, developed by SilicoScientia Private Limited, exemplifies this progress, providing a complete, end-to-end drug discovery solution that incorporates […]

October 15, 2025 /0 Comments/by

Structure-Based Discovery of Novel Inhibitors for the R719W Mutant β-Cardiac

Myosin in Hypertrophic Cardiomyopathy Abstract: Hypertrophic cardiomyopathy (HCM) is an inherited dysregulation of specific β-cardiac myosin protein functions that causes the sudden mis regulation of myosin heads and increases the heart's contractility. It can lead to major cardiac failure and is seen in the majorly adult generation. The mutations of the β-cardiac myosin protein are […]

October 15, 2025 /0 Comments/by

Identification of Aurora A Kinase Allosteric Inhibitors

Identification of Aurora A kinase allosteric inhibitors: A comprehensive virtual screening through fingerprint-based similarity search, molecular docking, machine learning and molecular dynamics simulation The Aurora A kinase (AAK) protein controls spindle assembly and promotes cell divisions in various diseases including cancer. In the present study, allosteric inhibition of AAK protein through different advanced computational screening […]

June 11, 2025 /0 Comments/by

Identification of Potent CHK2 Inhibitors-Modulators for Therapeutic Application in Cancer

Identification of Potent CHK2 Inhibitors-Modulators for Therapeutic Application in Cancer: A Machine Learning Integrated Fragment-Based Drug Design Approach The CHK2 protein regulates the cell division cycle and responds to DNA damage. Additionally, it facilitates the repair of DNA damage and maintains the integrity of its biological processes. Dysregulation of the CHK2 protein is associated with […]

June 11, 2025 /0 Comments/by

Investigating the Ribosomal-RNA: Protein Interactions and AI-Assisted Discovery of Novel Inhibitor

Investigating the Ribosomal-RNA: Protein Interactions and AI-Assisted Discovery of Novel Inhibitor This study explores novel ligands that potentially offer superior binding and stability compared to the peptidic molecules currently associated with the ribosomal RNA–protein complex. This study aims to elucidate the molecular mechanisms underlying protein–RNA interactions and their disruptions, identify potential therapeutic targets, and explore […]

June 11, 2025 /0 Comments/by

Generaive AI Assisted Identification of novel transcriptional repressor EthR inhibitors

Generative AI, molecular docking and molecular dynamics simulations assisted identification of novel transcriptional repressor EthR inhibitors to target Mycobacterium tuberculosis Tuberculosis (TB) remains a persistent global health threat, with Mycobacterium tuberculosis (Mtb) continuing to be a leading cause of mortality worldwide. Despite efforts to control the disease, the emergence of multi-drug-resistant (MDR) and extensively drug-resistant (XDR) TB […]

June 11, 2025 /0 Comments/by

Gen-AI Methods for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis

Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis Mycobacterium tuberculosis (Mtb), the bacterium responsible for tuberculosis (TB), employs mycolic acids to build its cell wall. This robust structure plays a vital role in protecting the bacterium from external threats and contributes to its resistance against […]

June 11, 2025 /0 Comments/by

ML and Fingerprint Based Similarity Search for novel ERK2 inhibitors

Machine learning-integrated and fingerprint-based similarity search against the immuno-oncology library for identification of novel ERK2 inhibitors The extracellular signal-regulated kinase 2 (ERK2) protein plays a pivotal role in regulating cell division cycles and signal ing pathways essential for various biological processes. ERK2 inhibition is a promising therapeutic approach for diseases like cardiovascular deformities, neurodegenerative disorders, […]

June 11, 2025 /0 Comments/by

Integrated ML and Physics based de novo Design

Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria Mycobacterium tuberculosis (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant role in activating the long-chain fatty […]

June 11, 2025 /0 Comments/by

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