Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design | Paper Citation Record

Observation f74e3498-9f72-4107-b18d-8635d9146e6b · outbound

This paper cites Kras: biology, inhibition, and mechanisms of inhibitor resistance.Current Oncology, 31(4):2024–2046, 2024.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Kras: biology, inhibition, and mechanisms of inhibitor resistance.Current Oncology, 31(4):2024–2046, 2024

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Observation 14c05189-bf14-43f3-a7b2-d41e04b73b69 · outbound

This paper cites Nippa, Michael Iff, Jann Ledergerber, Carl C.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Nippa, Michael Iff, Jann Ledergerber, Carl C

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correction dated 2025-01-17. Source: crossref record 10.1038/s41467-025-55964-1->10.1038/s41467-024-47613-w:correction, observed 2026-07-11T03:05:13.317994+00:00. This notice travels one citation hop only.

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Structured denoising diffusion models in discrete state-spaces.Advances in neural information processing systems, 34:17981–17993, 2021

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Observation 678ce013-5eb3-4a00-b4a5-ebfe007083c9 · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design The properties of known drugs

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design High-throughput screening: today’s biochemical and cell-based approaches.Drug discovery today, 25(10):1807–1821, 2020

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery.Journal of Chemical Information and Modeling, 64(15):5900–5911, 2024

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Observation 4c1525ec-62bd-4da8-b4ca-0fede5ea35f4 · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Prolif: a library to encode molecular interactions as fingerprints.Journal of cheminformatics, 13(1):72, 2021

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Observation 7a36cf49-6df1-4972-9fb5-8355b2f54d32 · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Graphinvent: A generative model for molecular graphs.ICLR Workshop, 2021

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Observation 9daca56d-cd2b-4c8f-893c-99a8236a7d67 · outbound

This paper cites Burger, Xiaohu Hu, Ilya Balabin, Morné Muller, Megan Stanley, Fourie Joubert, and Thomas M.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Burger, Xiaohu Hu, Ilya Balabin, Morné Muller, Megan Stanley, Fourie Joubert, and Thomas M

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Observation 6bed58ea-1f16-4727-9c87-1954b0652ed1 · outbound

This paper cites Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling.Nature Machine Intelligence, 6(6):688–700, 2024.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling.Nature Machine Intelligence, 6(6):688–700, 2024

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Observation a31998f8-d519-46f1-b32f-c4f6a95a30ee · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Unresolved cited work

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Observation 68ca59f1-b7c0-4a1a-a01e-9e78f7215393 · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations.Journal of Chemical Information and Modeling, 63(10): 3171–3185, 2023

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Observation bb2c74eb-d01e-44bd-91f4-dccd54e97c91 · outbound

This paper cites Structure-based design and synthesis of potent and selective kras g12d inhibitors.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Structure-based design and synthesis of potent and selective kras g12d inhibitors

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This paper cites PIDiff: Physics informed diffusion model for protein pocket-specific 3D molecular generation.Computers in Biology and Medicine, 180: 108865, 2024.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design PIDiff: Physics informed diffusion model for protein pocket-specific 3D molecular generation.Computers in Biology and Medicine, 180: 108865, 2024

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Observation 193cd310-5cbf-4f2f-9878-a6148c2cb89d · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Autodock vina 1.2

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Assessing interaction recovery of predicted protein-ligand poses.Journal of Cheminformatics, 17(1):1–13, 2025

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Observation b2208a5c-1d21-4d3e-bc4f-746b493b3588 · outbound

This paper cites Francoeur, Tomohide Masuda, Jocelyn Sunseri, Andrew Jia, Richard B.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Francoeur, Tomohide Masuda, Jocelyn Sunseri, Andrew Jia, Richard B

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Glide: a new approach for rapid, accurate docking and scoring

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein- ligand complexes.Journal of medicinal chemistry, 49(21):6177–6196, 2006

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Targetdiff: Diffusion models for target-aware molecule generation.NeurIPS, 2022

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Observation 7ca95f6f-0964-4b2b-ba76-2fb40f4d023a · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges.Frontiersin pharmacology, 9:1089, 2018

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Anti-tumor efficacy of a potent and selective non-covalent krasg12d inhibitor

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Kras mutation: from undruggable to druggable in cancer

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design MDM: Molecular Diffusion Model for 3D Molecule Generation.Proceedings of the AAAI Conference on Artificial Intelligence, 37(4):5105–5112, 2023

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Hadfield, Anthony R

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Zinc20—a free ultralarge-scale chemical database for ligand discovery.Journal of chemical information and modeling, 60(12):6065–6073, 2020

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Helixdock: A large-scale docking dataset.Scientific Data, 2023

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Drugging an undruggable pocket on kras

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Drugging all ras isoforms with one pocket.Futuremedicinal chemistry, 12(21):1911–1923, 2020

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Pan-kras inhibitor disables oncogenic signalling and tumour growth.Nature, 619(7968):160–166, 2023

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design G-spherenet: Geometric deep learning for affinity prediction.Nature Communications, 2022

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Pdbbind-cn: A protein-ligand binding affinity database with a national ranking

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis H

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Enamine real database: World’s largest collection of building blocks and screening compounds,

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design 3D Molecular Generation via Virtual Dynamics

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Radchenko, Yurii S

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Ultra-large library docking for discovering new chemotypes

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Impact of high-throughput screening in biomedical research

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Relevance of the trillion-sized chemical space “explore” as a source for drug discovery.ACS Medicinal Chemistry Letters, 14(4):466–472, 2023

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Direct k-ras inhibitors to treat cancers: progress, new insights, and approaches to treat resistance.Annual Review of Pharmacology and Toxicology, 64(1):231–253, 2024

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design The current understanding of kras protein structure and dynamics.Computational and structural biotechnology journal, 18:189–198, 2020

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Decipher fundamental atomic interactions to unify generative molecular docking and design.bioRxiv, 2024

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Pocket2mol: Efficient molecular sampling based on 3d protein pockets.ICML, 2022

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Estimation of the size of drug-like chemical space based on 1d and 2d molecular descriptors.Journal of Computer-Aided Molecular Design, 27:675–679, 2013

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No event found in the named queried sources as of 2026-08-14T06:32:32.682623+00:00.

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Language models are unsupervised multitask learners

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design High-resolution image synthesis with latent diffusion models

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Observation c9603224-b9a2-4b4d-b34b-f7ad83e0254a · outbound

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Accuracy or novelty: what can we gain from target-specific machine- learning-based scoring functions in virtual screening?Briefings in Bioinformatics, 22(5):bbaa410, 2021

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Ras proteins and their regulators in human disease

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Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Development and evaluation of a deep learning model for protein–ligand binding affinity prediction.Bioinformatics, 34(21):3666–3674, 2018

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:08.833149Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 7e504c26-155b-473f-a25c-2bd1dea9a5aa · outbound

This paper cites Zinc 15—ligand discovery for everyone.JCIM, 2015.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Zinc 15—ligand discovery for everyone.JCIM, 2015

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:08.911992Z

Source-reported events for the cited work

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Observation de366086-0096-4583-95d8-edf0d202c18e · outbound

This paper cites Comparative Assessment of Scoring Functions: The CASF-2016 Update.Journal of Chemical Information and Modeling, 59(2):895–913,.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Comparative Assessment of Scoring Functions: The CASF-2016 Update.Journal of Chemical Information and Modeling, 59(2):895–913,

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.007093Z

Source-reported events for the cited work

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Observation 925fc309-72fb-412d-81ca-ed722c21c64a · outbound

This paper cites an unresolved cited work.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Unresolved cited work

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.300276Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation cdb8f2fb-864d-4b8b-aead-00e4dd05f515 · outbound

This paper cites WaveNet: A Generative Model for Raw Audio.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design WaveNet: A Generative Model for Raw Audio

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.425586Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation e65162f3-0281-4867-90a9-39d0f4a95f91 · outbound

This paper cites Attention is all you need.Advances in neural information processing systems, 30, 2017.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Attention is all you need.Advances in neural information processing systems, 30, 2017

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.505967Z

Source-reported events for the cited work

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Observation 8676c3b6-bad8-407a-9eac-ca349527d0ef · outbound

This paper cites Token-Mol 1.0: tokenized drug design with large language models.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Token-Mol 1.0: tokenized drug design with large language models

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Resolution: verified exact; doi, observed 2026-08-06T13:49:11.753930Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-14T06:32:32.682623+00:00.

Observation 1570c7fa-16ae-4fd8-af98-21b698f0c417 · outbound

This paper cites Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.812717Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 6f632434-f17f-4f8e-abe6-8ca90b578f6b · outbound

This paper cites Identification of mrtx1133, a noncovalent, potent, and selective krasg12d inhibitor.Journal of medicinal chemistry, 65(4):3123–3133, 2021.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Identification of mrtx1133, a noncovalent, potent, and selective krasg12d inhibitor.Journal of medicinal chemistry, 65(4):3123–3133, 2021

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.900365Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 6bdf490c-ffb3-4c45-a2a2-7401a631c03e · outbound

This paper cites Tamgen: drug design with target- aware molecule generation through a chemical language model.Nature Communications, 15(1):9360, 2024.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Tamgen: drug design with target- aware molecule generation through a chemical language model.Nature Communications, 15(1):9360, 2024

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:10.044755Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 398f7f75-5c13-4245-903e-ca486abbe2e1 · outbound

This paper cites Target-aware Molecule Generation for Drug Design Using a Chemical Language Model*.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Target-aware Molecule Generation for Drug Design Using a Chemical Language Model*

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Resolution: verified exact; doi, observed 2026-08-06T13:49:11.523568Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-14T06:32:32.682623+00:00.

Observation 88ed592d-175a-433e-8959-0de8223ed330 · outbound

This paper cites Accelerating discovery of bioactive ligands with pharmacophore-informed generative models.Nature Communications, 16(1):2391, 2025.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Accelerating discovery of bioactive ligands with pharmacophore-informed generative models.Nature Communications, 16(1):2391, 2025

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:10.383807Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 9851a2c1-f3f0-446d-b2b1-f8822f2fa244 · outbound

This paper cites Knowledge-guided diffusion model for 3D ligand-pharmacophore mapping.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Knowledge-guided diffusion model for 3D ligand-pharmacophore mapping

Reference 64

Resolution: verified exact; doi, observed 2026-08-06T13:49:11.248175Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-14T06:32:32.682623+00:00.

Observation 644faaec-e415-4b2e-af64-b50217b5c58f · outbound

This paper cites ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling.Nature Machine Intelligence, 5(9):1020– 1030, 2023.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling.Nature Machine Intelligence, 5(9):1020– 1030, 2023

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:10.667865Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 3e5f5fb7-e50f-4297-ad5d-e288b46207e0 · outbound

This paper cites Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.Chemical Science, 16:2730–2740, 2025.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.Chemical Science, 16:2730–2740, 2025

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:10.794827Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 12f239a3-43fb-419f-b836-6172fd096b5e · outbound

This paper cites an unresolved cited work.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Unresolved cited work

Reference 67

Resolution: unresolved; raw_fallback, observed 2026-08-06T13:49:15.584746Z

Source-reported events for the cited work

No event found in the named queried sources as of 2026-08-14T06:32:32.682623+00:00.

Observation 337c7cfc-062b-4437-9539-d823ed9f6e72 · outbound

This paper cites 3D molecular generative framework for interaction-guided drug design.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design 3D molecular generative framework for interaction-guided drug design

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:10.983224Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 56ba92a8-7332-4519-b18d-cb4a795a627f · outbound

This paper cites doi: 10.1021/acs.jcim.8b00545.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design doi: 10.1021/acs.jcim.8b00545

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Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:09.184433Z

Source-reported events for the cited work

Unavailable: canonical work link unavailable.

Observation 041ffc57-d907-4402-bf0b-2bf9b82aa50d · outbound

This paper cites an unresolved cited work.

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design Unresolved cited work

Reference 2023

Resolution: unresolved; no resolver link, observed 2026-08-06T13:49:06.605978Z

Source-reported events for the cited work

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