Modern approaches in the discovery and development of plant-based natural products and their analogues as potential therapeutic agents
Natural products represents an important source of new lead compounds in drug discovery
research. Several drugs currently used as therapeutic agents have been developed from …
research. Several drugs currently used as therapeutic agents have been developed from …
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 …
Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery
Efficient identification of drug mechanisms of action remains a challenge. Computational
docking approaches have been widely used to predict drug binding targets; yet, such …
docking approaches have been widely used to predict drug binding targets; yet, such …
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
GNINA 1.0: molecular docking with deep learning
Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …
Use of molecular docking computational tools in drug discovery
F Stanzione, I Giangreco, JC Cole - Progress in medicinal chemistry, 2021 - Elsevier
Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …
Since first being developed in the 1980s, advancements in the power of computer hardware …
Deep generative molecular design reshapes drug discovery
Recent advances and accomplishments of artificial intelligence (AI) and deep generative
models have established their usefulness in medicinal applications, especially in drug …
models have established their usefulness in medicinal applications, especially in drug …
Sequence-based drug design as a concept in computational drug design
L Chen, Z Fan, J Chang, R Yang, H Hou, H Guo… - Nature …, 2023 - nature.com
Drug development based on target proteins has been a successful approach in recent
decades. However, the conventional structure-based drug design (SBDD) pipeline is a …
decades. However, the conventional structure-based drug design (SBDD) pipeline is a …
Therapeutics data commons: Machine learning datasets and tasks for drug discovery and development
Therapeutics machine learning is an emerging field with incredible opportunities for
innovatiaon and impact. However, advancement in this field requires formulation of …
innovatiaon and impact. However, advancement in this field requires formulation of …
Molecular docking: shifting paradigms in drug discovery
L Pinzi, G Rastelli - International journal of molecular sciences, 2019 - mdpi.com
Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …
discovery. Docking enables the identification of novel compounds of therapeutic interest …