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In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
Integration of molecular docking analysis and molecular dynamics simulations for studying food proteins and bioactive peptides
In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
The de novo design of antimicrobial therapeutics involves the exploration of a vast chemical
repertoire to find compounds with broad-spectrum potency and low toxicity. Here, we report …
repertoire to find compounds with broad-spectrum potency and low toxicity. Here, we report …
ToxinPred2: an improved method for predicting toxicity of proteins
Proteins/peptides have shown to be promising therapeutic agents for a variety of diseases.
However, toxicity is one of the obstacles in protein/peptide-based therapy. The current study …
However, toxicity is one of the obstacles in protein/peptide-based therapy. The current study …
Machine learning for antimicrobial peptide identification and design
Artificial intelligence (AI) and machine learning (ML) models are being deployed in many
domains of society and have recently reached the field of drug discovery. Given the …
domains of society and have recently reached the field of drug discovery. Given the …
Bioactive peptides derived from plant origin by-products: Biological activities and techno-functional utilizations in food developments–A review
Agro-industrial by-products containing considerable amounts of protein (10–50%) such as
soybean meal, rice bran and coconut pulp are promising bioactive peptide sources with …
soybean meal, rice bran and coconut pulp are promising bioactive peptide sources with …
ToxinPred 3.0: An improved method for predicting the toxicity of peptides
Toxicity emerges as a prominent challenge in the design of therapeutic peptides, causing
the failure of numerous peptides during clinical trials. In 2013, our group developed …
the failure of numerous peptides during clinical trials. In 2013, our group developed …
An in silico deep learning approach to multi-epitope vaccine design: a SARS-CoV-2 case study
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over
the world has led to over millions of deaths, and devastated the social, financial and political …
the world has led to over millions of deaths, and devastated the social, financial and political …
AntiCP 2.0: an updated model for predicting anticancer peptides
Increasing use of therapeutic peptides for treating cancer has received considerable
attention of the scientific community in the recent years. The present study describes the in …
attention of the scientific community in the recent years. The present study describes the in …
ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning
Motivation Recently, peptides have emerged as a promising class of pharmaceuticals for
various diseases treatment poised between traditional small molecule drugs and therapeutic …
various diseases treatment poised between traditional small molecule drugs and therapeutic …