AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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The resources and modeling advances supporting AI virtual cells' value for mechanism-of-action analysis, efficacy, safety, resistance, and combination studies are reviewed, and evidence requirements for pharmacological use are defined.
The structure-based covalent modifications that generate new nonpeptidic covalent Mpro inhibitors are described that may support the deuterated compound as a new lead for developing anti-SARS-CoV-2 drugs and further reveal the feasibility of using chloroacetyl for structure-based covalent drug design.
TPS-Flow is presented, a physics-guided flow-based generative framework for end point-conditioned conformational path sampling between predefined protein states (not equilibrium ensembles), thereby bridging atomistic simulation and deep generative modeling of protein transition paths.
An integrated virtual screening strategy based on molecular fingerprint similarity, pharmacophore models, molecular docking, and molecular dynamics simulation is proposed and three promising lead compounds targeting RIPK3 for AD treatment are offered.
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