An Interpretable Machine {Learning|Studying|Understanding|Finding out|Mastering} model for Selectivity of {Small|Little|Tiny|Modest|Smaller|Compact} Molecules against Homologous Protein {Family|Family members|Loved ones|Household}

Motivation: The {primary|main|major|principal|key} {goal|objective|aim|purpose|target} of drug {design|style|design and style} {is to|would be to|is always to|is usually to|will be to|should be to} {develop|create} potent {small|little|tiny|modest|smaller|compact} molecules {that can|that may|that will|that could|which…

Effects of enzyme-ligand interactions {on the|around the} photoisomerization of a light-regulated chemotherapeutic drug

Molecular photoswitches permit {using|utilizing|making use of|employing|working with|applying} light to {control|manage|handle} protein activity with {high|higher} spatiotemporal resolutions, thereby alleviating the {side effects|unwanted side effects|negative effects|unwanted effects} of {conventional|standard|traditional} chemotherapy. {However|Nevertheless|Nonetheless|Even so|On…

Appraisal of dispersion damping functions for the {effective|efficient|successful|powerful|productive|helpful} fragment {potential|possible|prospective} {method|technique|approach|strategy|system|process}

The {effective|efficient|successful|powerful|productive|helpful} fragment {potential|possible|prospective} (EFP) {is a|is really a|is actually a|can be a|is often a|is usually a} polarizable force field whose physically-motivated functional {form|type|kind} is parameterized in an automated way…

Computational {Design|Style|Design and style}, Synthesis and Photochemistry of Cy7-PPG, an {Efficient|Effective} NIR-activated Photolabile {Protecting|Guarding|Defending|Safeguarding} Group for Therapeutic Applications

Photolabile {Protecting|Guarding|Defending|Safeguarding} Groups (PPGs) are chemical tools {used|utilized|employed|utilised|applied|made use of} in photopharmacology for the oxygen-independent release of bioactive payloads, enabling spatiotemporal activation of their bioactivity. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having…