Recent advances in alchemical binding free energy calculations for drug discovery
Rigorous physics-based methods to calculate binding free energies of protein–ligand
complexes have become a valued component of structure-based drug design. Relative and …
complexes have become a valued component of structure-based drug design. Relative and …
The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials
Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …
particularly in infections associated with global public health threats. The development of …
State-specific protein–ligand complex structure prediction with a multiscale deep generative model
The binding complexes formed by proteins and small molecule ligands are ubiquitous and
critical to life. Despite recent advancements in protein structure prediction, existing …
critical to life. Despite recent advancements in protein structure prediction, existing …
Protein aggregation and neurodegenerative disease: structural outlook for the novel therapeutics
Before the controversial approval of humanized monoclonal antibody lecanemab, which
binds to the soluble amyloid‐β protofibrils, all the treatments available earlier, for …
binds to the soluble amyloid‐β protofibrils, all the treatments available earlier, for …
Recent advances in quantum computing for drug discovery and development
PH Wang, JH Chen, YY Yang, C Lee… - IEEE Nanotechnology …, 2023 - ieeexplore.ieee.org
Drug discovery and development is a time-consuming and cost-intensive process. Computer-
aided drug design can speed up the timeline and reduce costs by decreasing the number of …
aided drug design can speed up the timeline and reduce costs by decreasing the number of …
Precision oncology comes of age: designing best-in-class small molecules by integrating two decades of advances in chemistry, target biology, and data science
DD Stuart, A Guzman-Perez, N Brooijmans… - Cancer Discovery, 2023 - AACR
Small-molecule drugs have enabled the practice of precision oncology for genetically
defined patient populations since the first approval of imatinib in 2001. Scientific and …
defined patient populations since the first approval of imatinib in 2001. Scientific and …
Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets
We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …
Towards design of drugs and delivery systems with the Martini coarse-grained model
LR Kjølbye, GP Pereira, A Bartocci, M Pannuzzo… - QRB …, 2022 - cambridge.org
Coarse-grained (CG) modelling with the Martini force field has come of age. By combining a
variety of bead types and sizes with a new mapping approach, the newest version of the …
variety of bead types and sizes with a new mapping approach, the newest version of the …
Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …
drug molecules. A critical factor in this process is the binding affinity between candidate …
Calculated hydration free energies become less accurate with increases in molecular weight
SM Ivanov - PLoS One, 2024 - journals.plos.org
In order for computer-aided drug design to fulfil its long held promise of delivering new
medicines faster and cheaper, extensive development and validation work must be done …
medicines faster and cheaper, extensive development and validation work must be done …