Post-Traumatic Epilepsy and Comorbidities: Advanced Models, Molecular Mechanisms, Biomarkers, and Novel Therapeutic Interventions. [PDF]
Pharmacol Rev, 2022 Post-traumatic epilepsy (PTE) is one of the most devastating long-term, network consequences of traumatic brain injury (TBI). There is currently no approved treatment that can prevent onset of spontaneous seizures associated with brain injury, and many ...
Golub VM, Reddy DS.
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Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks. [PDF]
ACS Omega, 2022 Predicting both accurate and reliable solubility values has long been a crucial but challenging task. In this work, surrogated model-based methods were developed to accurately predict the solubility of two molecules (solute and solvent) through machine ...
Lee S +5 more
europepmc +2 more sources
Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue. [PDF]
J Chem Theory Comput, 2021 Molecular docking excels at creating a plethora of potential models of protein-protein complexes. To correctly distinguish the favourable, native-like models from the remaining ones remains, however, a challenge.
Jandova Z, Vargiu AV, Bonvin AMJJ.
europepmc +2 more sources
Rapid Acting Antidepressants in Chronic Stress Models: Molecular and Cellular Mechanisms. [PDF]
Chronic Stress (Thousand Oaks), 2017 Stress-associated disorders, including depression and anxiety, impact nearly 20% of individuals in the United States. The social, health, and economic burden imposed by stress-associated disorders requires in depth research efforts to identify suitable ...
Hare BD, Ghosal S, Duman RS.
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BMJ, 2016 Many decisions in medicine involve trade-offs, such as between diagnosing patients with disease versus unnecessary additional testing for those who are healthy.
Vickers AJ +2 more
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Language models can learn complex molecular distributions [PDF]
Nature Communications, 2021 Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel functional compounds,
Daniel Flam-Shepherd +2 more
semanticscholar +1 more source
In silico design and evaluation of a multi-epitope and multi-antigenic African swine fever vaccine
ImmunoInformatics, 2022 African Swine Fever (ASF) is caused by a highly contagious and fatal hemorrhagic virus, which in 2019 alone in Asia, has killed 8 million pigs with a devastating estimated economic loss amounting to $130 billion.
Ara Karizza G. Buan +3 more
doaj +1 more source
ADAM10 and ADAM17 regulate EGFR, c-Met and TNF RI signalling in liver regeneration and fibrosis
Scientific Reports, 2021 ADAM10 and ADAM17 are proteases that affect multiple signalling pathways by releasing molecules from the cell surface. As their substrate specificities partially overlaps, we investigated their concurrent role in liver regeneration and fibrosis, using ...
Olga Zbodakova +6 more
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CD166-specific CAR-T cells potently target colorectal cancer cells
Translational Oncology, 2023 Chimeric antigen receptor (CAR) T-cell therapy is emerging as an effective cancer treatment, such as for hematological malignancies, however its effectiveness as an approach to treat solid tumors, such as in colorectal cancer (CRC), remains to be better ...
Shuai He +8 more
doaj +1 more source
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [PDF]
International Conference on Learning Representations, 2022 Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative models.
Minkai Xu +5 more
semanticscholar +1 more source